(E)-N-(3-chlorophenyl)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide
Formula:C21H20N3OCl
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(E)-N-(3-chlorophenyl)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(3-chlorophenyl)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enamide |
| MolecularFormula | C21H20N3OCl |
| Smiles | N#C/C(/C(Nc1cccc(Cl)c1)=O)=C\c(cc1)ccc1N1CCCCC1 |
| InChI | InChI=1S/C21H20ClN3O/c22-18-5-4-6-19(14-18)24-21(26)17(15-23)13-16-7-9-20(10-8-16)25-11-2-1-3-12-25/h4-10,13-14H,1-3,11-12H2,(H,24,26) |
| InChIK | FVBITXPTLUNUTH-UHFFFAOYSA-N |
| TotalMolweight | 365.863 |
| Molweight | 365.863 |
| MonoisotopicMass | 365.129489 |
| CLogP | 4.4273 |
| CLogS | -5.498 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 289.67 |
| Relative PSA | 0.14365 |
| PolarSurfaceArea | 56.13 |
| Druglikeness | -1.4567 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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