N-[(E)-1-(4-chlorophenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
Formula:C22H21N4O2Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(E)-1-(4-chlorophenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide is a drug-like molecule.
| MolName | N-[(E)-1-(4-chlorophenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide |
| MolecularFormula | C22H21N4O2Cl |
| Smiles | O=C(/C(/NC(c1ccccc1)=O)=C\c(cc1)ccc1Cl)NCCCn1cncc1 |
| InChI | InChI=1S/C22H21ClN4O2/c23-19-9-7-17(8-10-19)15-20(26-21(28)18-5-2-1-3-6-18)22(29)25-11-4-13-27-14-12-24-16-27/h1-3,5-10,12,14-16H,4,11,13H2,(H,25,29)(H,26,28) |
| InChIK | UIGBWXQTYVCZJA-UHFFFAOYSA-N |
| TotalMolweight | 408.888 |
| Molweight | 408.888 |
| MonoisotopicMass | 408.135303 |
| CLogP | 3.4132 |
| CLogS | -3.787 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 320.57 |
| Relative PSA | 0.2085 |
| PolarSurfaceArea | 76.02 |
| Druglikeness | 6.1986 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 2 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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