(4E)-5-(3,4-dichlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
Formula:C23H23N3O4Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-5-(3,4-dichlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-5-(3,4-dichlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione |
| MolecularFormula | C23H23N3O4Cl2 |
| Smiles | O/C(/c1ccncc1)=C(\C(c(cc1)cc(Cl)c1Cl)N(CCCN1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C23H23Cl2N3O4/c24-17-3-2-16(14-18(17)25)20-19(21(29)15-4-6-26-7-5-15)22(30)23(31)28(20)9-1-8-27-10-12-32-13-11-27/h2-7,14,20,29H,1,8-13H2/t20-/m1/s1 |
| InChIK | AEHPQJSSJSMJAD-HXUWFJFHSA-N |
| TotalMolweight | 476.359 |
| Molweight | 476.359 |
| MonoisotopicMass | 475.106561 |
| CLogP | 2.2734 |
| CLogS | -2.585 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 339.81 |
| Relative PSA | 0.1979 |
| PolarSurfaceArea | 82.97 |
| Druglikeness | 0.85473 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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1 - (4E)-5-(3,4-dichlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione | 2 - (4E)-5-(3,4-dichlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
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