3-nitro-1-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]quinolin-2-one
Formula:C28H26N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-nitro-1-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]quinolin-2-one is a drug-like molecule.
| MolName | 3-nitro-1-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]quinolin-2-one |
| MolecularFormula | C28H26N4O3 |
| Smiles | [O-][N+](C(C(N(c1ccccc1)c1c2cccc1)=O)=C2N1CCN(C/C=C/c2ccccc2)CC1)=O |
| InChI | InChI=1S/C28H26N4O3/c33-28-27(32(34)35)26(24-15-7-8-16-25(24)31(28)23-13-5-2-6-14-23)30-20-18-29(19-21-30)17-9-12-22-10-3-1-4-11-22/h1-16H,17-21H2 |
| InChIK | SHEIURDAWMEWHQ-UHFFFAOYSA-N |
| TotalMolweight | 466.539 |
| Molweight | 466.539 |
| MonoisotopicMass | 466.200491 |
| CLogP | 3.1862 |
| CLogS | -5.338 |
| H Acceptors | 7 |
| TotalSurfaceArea | 356.32 |
| Relative PSA | 0.15186 |
| PolarSurfaceArea | 72.61 |
| Druglikeness | 1.8364 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54286 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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