(4E)-5-(3,4-dichlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
Formula:C22H21N3O4Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-5-(3,4-dichlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-5-(3,4-dichlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C22H21N3O4Cl2 |
| Smiles | O/C(/c1ccncc1)=C(\C(c(cc1)cc(Cl)c1Cl)N(CCN1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C22H21Cl2N3O4/c23-16-2-1-15(13-17(16)24)19-18(20(28)14-3-5-25-6-4-14)21(29)22(30)27(19)8-7-26-9-11-31-12-10-26/h1-6,13,19,28H,7-12H2/t19-/m1/s1 |
| InChIK | PPDVQFKRHRKWBE-LJQANCHMSA-N |
| TotalMolweight | 462.332 |
| Molweight | 462.332 |
| MonoisotopicMass | 461.090911 |
| CLogP | 1.819 |
| CLogS | -2.315 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 326.05 |
| Relative PSA | 0.20626 |
| PolarSurfaceArea | 82.97 |
| Druglikeness | 0.81027 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-5-(3,4-dichlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione | 2 - (4E)-5-(3,4-dichlorophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
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