(E)-2-cyano-3-(3-nitro-4-piperidin-1-ylphenyl)-N-(2-phenylethyl)prop-2-enamide
Formula:C23H24N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-(3-nitro-4-piperidin-1-ylphenyl)-N-(2-phenylethyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-cyano-3-(3-nitro-4-piperidin-1-ylphenyl)-N-(2-phenylethyl)prop-2-enamide |
| MolecularFormula | C23H24N4O3 |
| Smiles | N#C/C(/C(NCCc1ccccc1)=O)=C\c(cc1)cc([N+]([O-])=O)c1N1CCCCC1 |
| InChI | InChI=1S/C23H24N4O3/c24-17-20(23(28)25-12-11-18-7-3-1-4-8-18)15-19-9-10-21(22(16-19)27(29)30)26-13-5-2-6-14-26/h1,3-4,7-10,15-16H,2,5-6,11-14H2,(H,25,28) |
| InChIK | IZQBNEQJZDZRGW-UHFFFAOYSA-N |
| TotalMolweight | 404.469 |
| Molweight | 404.469 |
| MonoisotopicMass | 404.184841 |
| CLogP | 3.0392 |
| CLogS | -5.15 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 325.44 |
| Relative PSA | 0.22133 |
| PolarSurfaceArea | 101.95 |
| Druglikeness | -6.5577 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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