(E)-2-(1H-benzimidazol-2-yl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
Formula:C20H18N4
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile |
| MolecularFormula | C20H18N4 |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c(cc1)ccc1N1CCCC1 |
| InChI | InChI=1S/C20H18N4/c21-14-16(20-22-18-5-1-2-6-19(18)23-20)13-15-7-9-17(10-8-15)24-11-3-4-12-24/h1-2,5-10,13H,3-4,11-12H2,(H,22,23) |
| InChIK | VKOAHJFULCHEPA-UHFFFAOYSA-N |
| TotalMolweight | 314.391 |
| Molweight | 314.391 |
| MonoisotopicMass | 314.153146 |
| CLogP | 3.3127 |
| CLogS | -3.846 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 254.21 |
| Relative PSA | 0.16549 |
| PolarSurfaceArea | 55.71 |
| Druglikeness | -1.5218 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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