(4E,5S)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
Formula:C22H17N3O3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(4E,5S)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5S)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C22H17N3O3 |
| Smiles | O/C(/c1ccccc1)=C(\[C@H](c1cnccc1)N(Cc1cnccc1)C1=O)/C1=O |
| InChI | InChI=1S/C22H17N3O3/c26-20(16-7-2-1-3-8-16)18-19(17-9-5-11-24-13-17)25(22(28)21(18)27)14-15-6-4-10-23-12-15/h1-13,19,26H,14H2/t19-/m1/s1 |
| InChIK | VGWZGSIUMOVZCO-LJQANCHMSA-N |
| TotalMolweight | 371.395 |
| Molweight | 371.395 |
| MonoisotopicMass | 371.126992 |
| CLogP | 1.3554 |
| CLogS | -1.881 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 278.13 |
| Relative PSA | 0.23252 |
| PolarSurfaceArea | 83.39 |
| Druglikeness | 0.56496 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46429 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | this enantiomer |
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1 - (4E,5S)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E,5S)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
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