(4E)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
Formula:C22H20N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione |
| MolecularFormula | C22H20N4O3 |
| Smiles | O/C(/c1ccccc1)=C(\C(c1ncccc1)N(CCCn1cncc1)C1=O)/C1=O |
| InChI | InChI=1S/C22H20N4O3/c27-20(16-7-2-1-3-8-16)18-19(17-9-4-5-10-24-17)26(22(29)21(18)28)13-6-12-25-14-11-23-15-25/h1-5,7-11,14-15,19,27H,6,12-13H2/t19-/m0/s1 |
| InChIK | MJJDQJSDCTVEEK-IBGZPJMESA-N |
| TotalMolweight | 388.426 |
| Molweight | 388.426 |
| MonoisotopicMass | 388.153541 |
| CLogP | 1.0843 |
| CLogS | -1.062 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 294.85 |
| Relative PSA | 0.24263 |
| PolarSurfaceArea | 88.32 |
| Druglikeness | 2.1446 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione | 2 - (4E)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
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