(3S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-chlorophenyl)-3-pyrrol-1-ylpropanamide
Formula:C21H18N3O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-chlorophenyl)-3-pyrrol-1-ylpropanamide is a drug-like molecule.
| MolName | (3S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-chlorophenyl)-3-pyrrol-1-ylpropanamide |
| MolecularFormula | C21H18N3O3Cl |
| Smiles | O=C(C[C@@H](c1cccc(Cl)c1)n1cccc1)N/N=C\c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C21H18ClN3O3/c22-17-5-3-4-16(11-17)18(25-8-1-2-9-25)12-21(26)24-23-13-15-6-7-19-20(10-15)28-14-27-19/h1-11,13,18H,12,14H2,(H,24,26)/t18-/m0/s1 |
| InChIK | INFWSGRITVBSIS-SFHVURJKSA-N |
| TotalMolweight | 395.845 |
| Molweight | 395.845 |
| MonoisotopicMass | 395.103669 |
| CLogP | 4.9129 |
| CLogS | -6.256 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 297.89 |
| Relative PSA | 0.21108 |
| PolarSurfaceArea | 64.85 |
| Druglikeness | 5.2858 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon | this enantiomer |
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1 - (3S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-chlorophenyl)-3-pyrrol-1-ylpropanamide | 2 - (3S)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-chlorophenyl)-3-pyrrol-1-ylpropanamide
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