(E)-2-(1H-benzimidazol-2-yl)-3-[5-nitro-2,4-di(piperidin-1-yl)phenyl]prop-2-enenitrile
Formula:C26H28N6O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-[5-nitro-2,4-di(piperidin-1-yl)phenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-[5-nitro-2,4-di(piperidin-1-yl)phenyl]prop-2-enenitrile |
| MolecularFormula | C26H28N6O2 |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c(c(N1CCCCC1)c1)cc([N+]([O-])=O)c1N1CCCCC1 |
| InChI | InChI=1S/C26H28N6O2/c27-18-20(26-28-21-9-3-4-10-22(21)29-26)15-19-16-25(32(33)34)24(31-13-7-2-8-14-31)17-23(19)30-11-5-1-6-12-30/h3-4,9-10,15-17H,1-2,5-8,11-14H2,(H,28,29) |
| InChIK | LXDVBVJYZBELPX-UHFFFAOYSA-N |
| TotalMolweight | 456.548 |
| Molweight | 456.548 |
| MonoisotopicMass | 456.227374 |
| CLogP | 3.3957 |
| CLogS | -5.568 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 357.24 |
| Relative PSA | 0.21285 |
| PolarSurfaceArea | 104.77 |
| Druglikeness | -8.1107 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.44118 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 13 |
| Symmetricatoms | 4 |
| Amines | 2 |
| Aromatic Amines | 2 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-(1H-benzimidazol-2-yl)-3-[5-nitro-2,4-di(piperidin-1-yl)phenyl]prop-2-enenitrile | 2 - (E)-2-(1H-benzimidazol-2-yl)-3-[5-nitro-2,4-di(piperidin-1-yl)phenyl]prop-2-enenitrile
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