3-[N-(2-cyanoethyl)-4-[(E)-(5-hydroxy-2-oxo-5-phenylpyrrolidin-3-ylidene)methyl]anilino]propanenitrile
Formula:C23H22N4O2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:low
3-[N-(2-cyanoethyl)-4-[(E)-(5-hydroxy-2-oxo-5-phenylpyrrolidin-3-ylidene)methyl]anilino]propanenitrile is a drug-like molecule.
| MolName | 3-[N-(2-cyanoethyl)-4-[(E)-(5-hydroxy-2-oxo-5-phenylpyrrolidin-3-ylidene)methyl]anilino]propanenitrile |
| MolecularFormula | C23H22N4O2 |
| Smiles | N#CCCN(CCC#N)c1ccc(/C=C(\CC(c2ccccc2)(N2)O)/C2=O)cc1 |
| InChI | InChI=1S/C23H22N4O2/c24-12-4-14-27(15-5-13-25)21-10-8-18(9-11-21)16-19-17-23(29,26-22(19)28)20-6-2-1-3-7-20/h1-3,6-11,16,29H,4-5,14-15,17H2,(H,26,28)/t23-/m0/s1 |
| InChIK | AKFZMIYDOUNEFL-QHCPKHFHSA-N |
| TotalMolweight | 386.454 |
| Molweight | 386.454 |
| MonoisotopicMass | 386.174276 |
| CLogP | 2.8757 |
| CLogS | -4.017 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 312.72 |
| Relative PSA | 0.21831 |
| PolarSurfaceArea | 100.15 |
| Druglikeness | -0.81498 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 8 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon | racemate |
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1 - 3-[N-(2-cyanoethyl)-4-[(E)-(5-hydroxy-2-oxo-5-phenylpyrrolidin-3-ylidene)methyl]anilino]propanenitrile | 2 - 3-[N-(2-cyanoethyl)-4-[(E)-(5-hydroxy-2-oxo-5-phenylpyrrolidin-3-ylidene)methyl]anilino]propanenitrile
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