3-[3-(4-benzylpiperazin-4-ium-1-carbonyl)anilino]-4-chloro-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione
Formula:C30H30N4O4Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-[3-(4-benzylpiperazin-4-ium-1-carbonyl)anilino]-4-chloro-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione is not a drug-like molecule.
| MolName | 3-[3-(4-benzylpiperazin-4-ium-1-carbonyl)anilino]-4-chloro-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione |
| MolecularFormula | C30H30N4O4Cl |
| Smiles | Cc(cc1)cc(N(C(C(Nc2cc(C(N3CC[NH+](Cc4ccccc4)CC3)=O)ccc2)=C2Cl)=O)C2=O)c1OC |
| InChI | InChI=1S/C30H29ClN4O4/c1-20-11-12-25(39-2)24(17-20)35-29(37)26(31)27(30(35)38)32-23-10-6-9-22(18-23)28(36)34-15-13-33(14-16-34)19-21-7-4-3-5-8-21/h3-12,17-18,32H,13-16,19H2,1-2H3/p+1 |
| InChIK | UMCUAANYELJDLF-UHFFFAOYSA-O |
| TotalMolweight | 546.045 |
| Molweight | 546.045 |
| MonoisotopicMass | 545.195558 |
| CLogP | 1.6907 |
| CLogS | -5.092 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 417.09 |
| Relative PSA | 0.20444 |
| PolarSurfaceArea | 83.39 |
| Druglikeness | 3.0577 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | 2-halo-enone; 3-halo-enone |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 3-[3-(4-benzylpiperazin-4-ium-1-carbonyl)anilino]-4-chloro-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione | 2 - 3-[3-(4-benzylpiperazin-4-ium-1-carbonyl)anilino]-4-chloro-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione
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