3-[4-[(Z)-[1-(4-chlorophenyl)-5-oxo-2-(phenoxymethyl)imidazol-4-ylidene]methyl]-N-(2-cyanoethyl)anilino]propanenitrile
Formula:C29H24N5O2Cl
Mutagenic:high
Tumorigenic:low
Reproductive Effective:low
3-[4-[(Z)-[1-(4-chlorophenyl)-5-oxo-2-(phenoxymethyl)imidazol-4-ylidene]methyl]-N-(2-cyanoethyl)anilino]propanenitrile is not a drug-like molecule.
| MolName | 3-[4-[(Z)-[1-(4-chlorophenyl)-5-oxo-2-(phenoxymethyl)imidazol-4-ylidene]methyl]-N-(2-cyanoethyl)anilino]propanenitrile |
| MolecularFormula | C29H24N5O2Cl |
| Smiles | N#CCCN(CCC#N)c1ccc(/C=C(/C2=O)\N=C(COc3ccccc3)N2c(cc2)ccc2Cl)cc1 |
| InChI | InChI=1S/C29H24ClN5O2/c30-23-10-14-25(15-11-23)35-28(21-37-26-6-2-1-3-7-26)33-27(29(35)36)20-22-8-12-24(13-9-22)34(18-4-16-31)19-5-17-32/h1-3,6-15,20H,4-5,18-19,21H2 |
| InChIK | BMPZIHWGDOFNOI-UHFFFAOYSA-N |
| TotalMolweight | 509.996 |
| Molweight | 509.996 |
| MonoisotopicMass | 509.161852 |
| CLogP | 4.5116 |
| CLogS | -7.254 |
| H Acceptors | 7 |
| TotalSurfaceArea | 402.95 |
| Relative PSA | 0.17067 |
| PolarSurfaceArea | 92.72 |
| Druglikeness | -2.92 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51351 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 10 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 10 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 3-[4-[(Z)-[1-(4-chlorophenyl)-5-oxo-2-(phenoxymethyl)imidazol-4-ylidene]methyl]-N-(2-cyanoethyl)anilino]propanenitrile | 2 - 3-[4-[(Z)-[1-(4-chlorophenyl)-5-oxo-2-(phenoxymethyl)imidazol-4-ylidene]methyl]-N-(2-cyanoethyl)anilino]propanenitrile
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