(E)-2-(1H-benzimidazol-2-yl)-N-[(4-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
Formula:C25H20N3O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1H-benzimidazol-2-yl)-N-[(4-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-2-(1H-benzimidazol-2-yl)-N-[(4-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide |
| MolecularFormula | C25H20N3O3Cl |
| Smiles | O=C(/C(/c1nc(cccc2)c2[nH]1)=C/c(cc1)cc2c1OCCO2)NCc(cc1)ccc1Cl |
| InChI | InChI=1S/C25H20ClN3O3/c26-18-8-5-16(6-9-18)15-27-25(30)19(24-28-20-3-1-2-4-21(20)29-24)13-17-7-10-22-23(14-17)32-12-11-31-22/h1-10,13-14H,11-12,15H2,(H,27,30)(H,28,29) |
| InChIK | LUNQJPOVLRWOMG-UHFFFAOYSA-N |
| TotalMolweight | 445.905 |
| Molweight | 445.905 |
| MonoisotopicMass | 445.119319 |
| CLogP | 4.2564 |
| CLogS | -4.684 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 332.83 |
| Relative PSA | 0.2087 |
| PolarSurfaceArea | 76.24 |
| Druglikeness | -3.7176 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-2-(1H-benzimidazol-2-yl)-N-[(4-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide | 2 - (E)-2-(1H-benzimidazol-2-yl)-N-[(4-chlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
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