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Compound 97
  CheckMol                        TMF02:r0:m0
MF=C21H26N2O3 MW=354.45
 26 30  0 22  1               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132   -0.7417   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265    0.0243   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254   -2.2252   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397   -0.7174   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -1.4591   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0365   -2.9669   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6386   -2.9669   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740   -2.4927   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.0486   -4.4504   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6508   -4.4504   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374   -3.6965   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.9698   -1.1065   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.3619   -4.9003   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3619   -5.1921   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910   -5.3502   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0005   -3.7695   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -3.5263   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    3.4533   -0.9363   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    1.4348   -6.4324   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1430   -6.7121   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938   -6.8337   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0978   -2.2617   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166   -2.1401   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
    0.2067   -7.2957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4684   -7.4903   -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  0  0  0
  4  6  1  1  0  0  0
  4  7  1  0  4  0  0
  4  8  1  0  4  0  0
  7  9 01  0  3  0  0
  7 10 01  0  3  0  0
  8 11  1  0  4  0  0
  9 12 02  0  4  0  0
  9 13 01  0  1  0  0
 10 14 02  0  3  0  0
 10 15  1  0  2  0  0
 11 16  1  0  3  0  0
 11 17  1  6  0  0  0
 12 18 01  0  1  0  0
 13 19 02  0  1  0  0
 14 20  1  0  4  0  0
 15 21  1  1  3  0  0
 16 22  1  0  3  0  0
 17 23  1  0  0  0  0
 18 24 02  0  1  0  0
 20 25  1  0  4  0  0
 21 26  1  0  3  0  0
 11 15  1  0  3  0  0
 12 14 01  0  3  0  0
 19 24 01  0  1  0  0
 21 25  1  0  4  0  0
 22 26  1  0  3  0  0
M  END

Vincamine

₹ 0.00 0.00

Chemical Name - Vincamine
Mol Weight - 354.448
Smiles - CC[C@](CCC1)(C[C@@]2(C(OC)=O)O)[C@@H]3N1CCc1c3n2c2c1cccc2

Property Name	Property Value
Mol Name	Vincamine
Molweight	354.448
Monoisotopic Mass	354.194343
Clogp	3.7907
Clogs	-3.012
H Acceptors	5
H Donors	1
Total Surface Area	255.12
Relative Psa	0.1825
Polar Surface Area	54.7
Druglikeness	1.8025
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.34615
Molecular Flexibility	0.22994
Molecular Complexity	1.047
Fragments	1
Non H Atoms	26
Non Ch Atoms	5
Electronegative Atoms	5
Stereo Centers	3
Rotatable Bonds	3
Rings Closures	5
Small Rings	5
Aromatic Rings	2
Aromatic Atoms	9
Sp3 Atoms	15
Amines	1
Alkyl Amines	1
Aromatic Nitrogens	1
Basic Nitrogens	1
Smiles	CC[C@](CCC1)(C[C@@]2(C(OC)=O)O)[C@@H]3N1CCc1c3n2c2c1cccc2
InChIKey	InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20-,21-/m0/s1
InChI	RXPRRQLKFXBCSJ-JBACZVJFSA-N

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Vincamine