(E)-1-[4-(1H-benzimidazol-2-ylmethylamino)phenyl]-3-(4-bromophenyl)prop-2-en-1-one
Formula:C23H18N3OBr
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-[4-(1H-benzimidazol-2-ylmethylamino)phenyl]-3-(4-bromophenyl)prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-1-[4-(1H-benzimidazol-2-ylmethylamino)phenyl]-3-(4-bromophenyl)prop-2-en-1-one |
| MolecularFormula | C23H18N3OBr |
| Smiles | O=C(/C=C/c(cc1)ccc1Br)c(cc1)ccc1NCc1nc(cccc2)c2[nH]1 |
| InChI | InChI=1S/C23H18BrN3O/c24-18-10-5-16(6-11-18)7-14-22(28)17-8-12-19(13-9-17)25-15-23-26-20-3-1-2-4-21(20)27-23/h1-14,25H,15H2,(H,26,27) |
| InChIK | QRXHNKAPDYEQSJ-UHFFFAOYSA-N |
| TotalMolweight | 432.32 |
| Molweight | 432.32 |
| MonoisotopicMass | 431.063323 |
| CLogP | 4.5832 |
| CLogS | -5.552 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 303.81 |
| Relative PSA | 0.1628 |
| PolarSurfaceArea | 57.78 |
| Druglikeness | 0.02717 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.67857 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-1-[4-(1H-benzimidazol-2-ylmethylamino)phenyl]-3-(4-bromophenyl)prop-2-en-1-one | 2 - (E)-1-[4-(1H-benzimidazol-2-ylmethylamino)phenyl]-3-(4-bromophenyl)prop-2-en-1-one
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