(E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]prop-2-enenitrile
Formula:C28H25N5O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-[4-(4-benzylpiperidin-1-yl)-3-nitrophenyl]prop-2-enenitrile |
| MolecularFormula | C28H25N5O2 |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c(cc1)cc([N+]([O-])=O)c1N1CCC(Cc2ccccc2)CC1 |
| InChI | InChI=1S/C28H25N5O2/c29-19-23(28-30-24-8-4-5-9-25(24)31-28)17-22-10-11-26(27(18-22)33(34)35)32-14-12-21(13-15-32)16-20-6-2-1-3-7-20/h1-11,17-18,21H,12-16H2,(H,30,31) |
| InChIK | YGKSCOZNDWVDCK-UHFFFAOYSA-N |
| TotalMolweight | 463.54 |
| Molweight | 463.54 |
| MonoisotopicMass | 463.200825 |
| CLogP | 4.2739 |
| CLogS | -5.871 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 363.9 |
| Relative PSA | 0.1992 |
| PolarSurfaceArea | 101.53 |
| Druglikeness | -4.7917 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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