(E)-2-(1H-benzimidazol-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile
Formula:C20H18N4O
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile |
| MolecularFormula | C20H18N4O |
| Smiles | N#C/C(/c1nc(cccc2)c2[nH]1)=C\c(cc1)ccc1N1CCOCC1 |
| InChI | InChI=1S/C20H18N4O/c21-14-16(20-22-18-3-1-2-4-19(18)23-20)13-15-5-7-17(8-6-15)24-9-11-25-12-10-24/h1-8,13H,9-12H2,(H,22,23) |
| InChIK | XKHCCTUETHWQKI-UHFFFAOYSA-N |
| TotalMolweight | 330.39 |
| Molweight | 330.39 |
| MonoisotopicMass | 330.148061 |
| CLogP | 2.4907 |
| CLogS | -3.227 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 264.21 |
| Relative PSA | 0.19708 |
| PolarSurfaceArea | 64.94 |
| Druglikeness | -2.23 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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