(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
Formula:C20H20N3O4Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione |
| MolecularFormula | C20H20N3O4Cl |
| Smiles | OCCNCCN(C(/C(/C1=O)=C(/c(cc2)ccc2Cl)\O)c2cnccc2)C1=O |
| InChI | InChI=1S/C20H20ClN3O4/c21-15-5-3-13(4-6-15)18(26)16-17(14-2-1-7-23-12-14)24(20(28)19(16)27)10-8-22-9-11-25/h1-7,12,17,22,25-26H,8-11H2/t17-/m1/s1 |
| InChIK | DTZBMUDEPPIPDJ-QGZVFWFLSA-N |
| TotalMolweight | 401.849 |
| Molweight | 401.849 |
| MonoisotopicMass | 401.114234 |
| CLogP | 0.4571 |
| CLogS | -1.667 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 294.12 |
| Relative PSA | 0.26608 |
| PolarSurfaceArea | 102.76 |
| Druglikeness | 1.2751 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione | 2 - (4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(2-hydroxyethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
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