(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
Formula:C29H26N4O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C29H26N4O4 |
| Smiles | O/C(/c1ccncc1)=C(\C(c1cc(OCc2ccccc2)ccc1)N(CCCn1cncc1)C1=O)/C1=O |
| InChI | InChI=1S/C29H26N4O4/c34-27(22-10-12-30-13-11-22)25-26(33(29(36)28(25)35)16-5-15-32-17-14-31-20-32)23-8-4-9-24(18-23)37-19-21-6-2-1-3-7-21/h1-4,6-14,17-18,20,26,34H,5,15-16,19H2/t26-/m0/s1 |
| InChIK | ADEIVUXVBJEIFL-SANMLTNESA-N |
| TotalMolweight | 494.549 |
| Molweight | 494.549 |
| MonoisotopicMass | 494.195406 |
| CLogP | 2.3784 |
| CLogS | -2.379 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 378.37 |
| Relative PSA | 0.2155 |
| PolarSurfaceArea | 97.55 |
| Druglikeness | 1.9108 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45946 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
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