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Compound 46
  CheckMol                        TMF02:r0:m0
MF=C17H25N3O2 MW=303.40
 22 25  0  8  1               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007    0.7390   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718   -0.0148   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155    2.2614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464    0.5912   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -1.4928   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148    3.0448   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715    2.0693   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9219   -0.5321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385   -1.8180   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    4.4194   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5967    3.5473   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    4.0055   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4041    4.0646   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182    6.3112   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057    5.1436   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912    5.2323   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    7.2868   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    4.6854   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824    4.7445   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205    6.7842   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5321    6.8138   -0.0000 C   0  0  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
  3  5  1  0  1  0  0
  3  6  1  0  1  0  0
  4  7  1  0  0  0  0
  5  8  1  6  0  0  0
  5  9  1  0  1  0  0
  6 10  1  0  1  0  0
  7 11  1  0  0  0  0
  8 12  3  0  0  0  0
 11 13  1  0  4  0  0
 11 14  1  0  4  0  0
 11 15  1  0  4  0  0
 13 16  1  0  4  0  0
 14 17  1  0  4  0  0
 15 18  1  0  4  0  0
 16 19  1  0  0  0  0
 16 20  1  0  4  0  0
 16 21  1  0  4  0  0
 17 22  1  0  4  0  0
  9 10  1  0  1  0  0
 17 20  1  0  4  0  0
 18 21  1  0  4  0  0
 18 22  1  0  4  0  0
M  END

Vildagliptin

₹ 0.00 0.00

Chemical Name - Vildagliptin
Mol Weight - 303.405
Smiles - N#C[C@H](CCC1)N1C(CNC(CC(C1)C2)(CC1C1)CC12O)=O

Property Name	Property Value
Mol Name	Vildagliptin
Molweight	303.405
Monoisotopic Mass	303.194677
Clogp	0.5612
Clogs	-2.671
H Acceptors	5
H Donors	2
Total Surface Area	222.99
Relative Psa	0.24535
Polar Surface Area	76.36
Druglikeness	0.65935
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.5
Molecular Flexibility	0.44369
Molecular Complexity	0.7679
Fragments	1
Non H Atoms	22
Non Ch Atoms	5
Electronegative Atoms	5
Stereo Centers	3
Rotatable Bonds	3
Rings Closures	4
Small Rings	5
Sp3 Atoms	17
Symmetric Atoms	3
Amides	1
Amines	1
Alkyl Amines	1
Basic Nitrogens	1
Smiles	N#C[C@H](CCC1)N1C(CNC(CC(C1)C2)(CC1C1)CC12O)=O
InChIKey
InChI	C17H25N3O2

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Vildagliptin