(2S)-1-(2,3-dimethylanilino)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol
Formula:C35H32N2O
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(2S)-1-(2,3-dimethylanilino)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol is not a drug-like molecule.
| MolName | (2S)-1-(2,3-dimethylanilino)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol |
| MolecularFormula | C35H32N2O |
| Smiles | Cc1cccc(NC[C@@H](Cn(c2c3ccc4ccccc24)c(-c2ccccc2)c3-c2ccccc2)O)c1C |
| InChI | InChI=1S/C35H32N2O/c1-24-12-11-19-32(25(24)2)36-22-29(38)23-37-34(28-16-7-4-8-17-28)33(27-14-5-3-6-15-27)31-21-20-26-13-9-10-18-30(26)35(31)37/h3-21,29,36,38H,22-23H2,1-2H3/t29-/m0/s1 |
| InChIK | WCSJZCNVIXUFNH-LJAQVGFWSA-N |
| TotalMolweight | 496.652 |
| Molweight | 496.652 |
| MonoisotopicMass | 496.251463 |
| CLogP | 7.5477 |
| CLogS | -8.83 |
| H Acceptors | 3 |
| H Donors | 2 |
| TotalSurfaceArea | 393.29 |
| Relative PSA | 0.079916 |
| PolarSurfaceArea | 37.19 |
| Druglikeness | 4.0485 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.39474 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 6 |
| Aromatic Atoms | 31 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | this enantiomer |
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1 - (2S)-1-(2,3-dimethylanilino)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol | 2 - (2S)-1-(2,3-dimethylanilino)-3-(2,3-diphenylbenzo[g]indol-1-yl)propan-2-ol
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