(4Z)-1-[2-(2-hydroxyethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
Formula:C20H21N3O4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(4Z)-1-[2-(2-hydroxyethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4Z)-1-[2-(2-hydroxyethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione |
| MolecularFormula | C20H21N3O4 |
| Smiles | OCCNCCN(C(/C(/C1=O)=C(\c2ccccc2)/O)c2cnccc2)C1=O |
| InChI | InChI=1S/C20H21N3O4/c24-12-10-21-9-11-23-17(15-7-4-8-22-13-15)16(19(26)20(23)27)18(25)14-5-2-1-3-6-14/h1-8,13,17,21,24-25H,9-12H2/t17-/m0/s1 |
| InChIK | UQHNEHQZGHJBMD-KRWDZBQOSA-N |
| TotalMolweight | 367.404 |
| Molweight | 367.404 |
| MonoisotopicMass | 367.153207 |
| CLogP | -0.1489 |
| CLogS | -0.931 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 278.7 |
| Relative PSA | 0.2808 |
| PolarSurfaceArea | 102.76 |
| Druglikeness | 1.2318 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| 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 - (4Z)-1-[2-(2-hydroxyethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione | 2 - (4Z)-1-[2-(2-hydroxyethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
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