(E)-2-(1H-benzimidazol-2-yl)-3-(2-phenylmethoxynaphthalen-1-yl)prop-2-enenitrile
Formula:C27H19N3O
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-(2-phenylmethoxynaphthalen-1-yl)prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-(2-phenylmethoxynaphthalen-1-yl)prop-2-enenitrile |
| MolecularFormula | C27H19N3O |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c(c1ccccc1cc1)c1OCc1ccccc1 |
| InChI | InChI=1S/C27H19N3O/c28-17-21(27-29-24-12-6-7-13-25(24)30-27)16-23-22-11-5-4-10-20(22)14-15-26(23)31-18-19-8-2-1-3-9-19/h1-16H,18H2,(H,29,30) |
| InChIK | XKZVGMVRJZEAMT-UHFFFAOYSA-N |
| TotalMolweight | 401.468 |
| Molweight | 401.468 |
| MonoisotopicMass | 401.152812 |
| CLogP | 5.3642 |
| CLogS | -6.071 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 320.49 |
| Relative PSA | 0.15139 |
| PolarSurfaceArea | 61.7 |
| Druglikeness | -4.0185 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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