3-chloro-1-(2-methoxy-5-methylphenyl)-4-[3-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione
Formula:C29H27N4O4Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-chloro-1-(2-methoxy-5-methylphenyl)-4-[3-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione is not a drug-like molecule.
| MolName | 3-chloro-1-(2-methoxy-5-methylphenyl)-4-[3-(4-phenylpiperazine-1-carbonyl)anilino]pyrrole-2,5-dione |
| MolecularFormula | C29H27N4O4Cl |
| Smiles | Cc(cc1)cc(N(C(C(Nc2cc(C(N(CC3)CCN3c3ccccc3)=O)ccc2)=C2Cl)=O)C2=O)c1OC |
| InChI | InChI=1S/C29H27ClN4O4/c1-19-11-12-24(38-2)23(17-19)34-28(36)25(30)26(29(34)37)31-21-8-6-7-20(18-21)27(35)33-15-13-32(14-16-33)22-9-4-3-5-10-22/h3-12,17-18,31H,13-16H2,1-2H3 |
| InChIK | FRAVIZHQPYPPAV-UHFFFAOYSA-N |
| TotalMolweight | 531.01 |
| Molweight | 531.01 |
| MonoisotopicMass | 530.172083 |
| CLogP | 3.8775 |
| CLogS | -5.614 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 389.29 |
| Relative PSA | 0.18297 |
| PolarSurfaceArea | 82.19 |
| Druglikeness | 6.476 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | 2-halo-enone; 3-halo-enone |
| Shape Index | 0.52632 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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