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Compound 107
  CheckMol                        TMF02:r0:m0
MF=C36H41N3O6 MW=611.74
 45 48  0  4  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3084   -0.7426   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3202   -2.2278   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168    0.0118   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6286    1.5206   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9252   -0.7190   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9370    2.2749   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2336    0.0354   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2453    1.5441   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9487    3.7837   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2571    4.5381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639    4.5381   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2689    6.0469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5655    3.8073   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757    6.0469   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791    3.7955   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841    6.8013   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5773    6.8013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5773    2.3221   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8739    4.5617   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909    6.8013   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    4.5499   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909    2.3103   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1823    3.8309   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061    1.5795   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4907    4.5853   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9367    2.5461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4515    2.5461   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7991    3.8544   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1075    4.6088   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8109    2.3692   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4159    3.8780   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7243    4.6324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7360    6.1412   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -17.0327    3.9016   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -14.4512    6.8956   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -17.0444    6.8956   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -18.3410    4.6678   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -17.0444    2.4164   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -14.4630    8.4043   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -17.0562    8.4043   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -19.6494    3.9370   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -18.3528    1.6856   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -15.7714    9.1587   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -19.6612    2.4518   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5 02  0  1  0  0
  4  6 01  0  1  0  0
  5  7 01  0  1  0  0
  6  8 02  0  1  0  0
  7  9 02  0  1  0  0
  7 10  1  0  0  0  0
 10 11  1  0  1  0  0
 10 12  1  0  1  0  0
 11 13  2  0  1  0  0
 11 14  1  0  0  0  0
 12 15  2  0  1  0  0
 12 16  1  0  0  0  0
 13 17  1  0  1  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36 02  0  1  0  0
 34 37 01  0  1  0  0
 35 38 02  0  1  0  0
 35 39 01  0  1  0  0
 36 40 01  0  1  0  0
 37 41 02  0  1  0  0
 38 42 01  0  1  0  0
 39 43 02  0  1  0  0
 40 44 02  0  1  0  0
 42 45 02  0  1  0  0
  8  9 01  0  1  0  0
 15 17  1  0  1  0  0
 41 44 01  0  1  0  0
 43 45 01  0  1  0  0
M  CHG  1   2   1
M  CHG  1   3  -1
M  END

Lercanidipine

₹ 0.00 0.00

Chemical Name - Lercanidipine
Mol Weight - 611.737
Smiles - CC(C)(CN(C)CCC(c1ccccc1)c1ccccc1)OC(C(C1c2cccc([N+]([O-])=O)c2)=C(C)NC(C)=C1C(OC)=O)=O

Property Name	Property Value
Mol Name	Lercanidipine
Molweight	611.737
Monoisotopic Mass	611.299537
Clogp	4.7102
Clogs	-5.996
H Acceptors	9
H Donors	1
Total Surface Area	476.3
Relative Psa	0.19213
Polar Surface Area	113.69
Druglikeness	-2.5904
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.42222
Molecular Flexibility	0.54088
Molecular Complexity	0.89035
Fragments	1
Non H Atoms	45
Non Ch Atoms	9
Electronegative Atoms	9
Stereo Centers	1
Rotatable Bonds	14
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	18
Sp3 Atoms	16
Symmetric Atoms	9
Amines	1
Alkyl Amines	1
Basic Nitrogens	1
Acidic Oxygens	1
Smiles	CC(C)(CN(C)CCC(c1ccccc1)c1ccccc1)OC(C(C1c2cccc([N+]([O-])=O)c2)=C(C)NC(C)=C1C(OC)=O)=O
InChIKey
InChI	C36H41N3O6

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Lercanidipine