N-[(E)-3-(azepan-1-yl)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
Formula:C22H23N2O2Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
N-[(E)-3-(azepan-1-yl)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide is not a drug-like molecule.
| MolName | N-[(E)-3-(azepan-1-yl)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide |
| MolecularFormula | C22H23N2O2Br |
| Smiles | O=C(/C(/NC(c1ccccc1)=O)=C\c(cc1)ccc1Br)N1CCCCCC1 |
| InChI | InChI=1S/C22H23BrN2O2/c23-19-12-10-17(11-13-19)16-20(22(27)25-14-6-1-2-7-15-25)24-21(26)18-8-4-3-5-9-18/h3-5,8-13,16H,1-2,6-7,14-15H2,(H,24,26) |
| InChIK | QNWULPADUFTVIW-UHFFFAOYSA-N |
| TotalMolweight | 427.341 |
| Molweight | 427.341 |
| MonoisotopicMass | 426.094289 |
| CLogP | 5.1818 |
| CLogS | -5.064 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 302.68 |
| Relative PSA | 0.13575 |
| PolarSurfaceArea | 49.41 |
| Druglikeness | -0.62612 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 7 |
| Amides | 2 |
| StereoCon |
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