(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
Formula:C30H31N3O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C30H31N3O5 |
| Smiles | O/C(/c1ccncc1)=C(\C(c1cc(OCc2ccccc2)ccc1)N(CCCN1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C30H31N3O5/c34-28(23-10-12-31-13-11-23)26-27(24-8-4-9-25(20-24)38-21-22-6-2-1-3-7-22)33(30(36)29(26)35)15-5-14-32-16-18-37-19-17-32/h1-4,6-13,20,27,34H,5,14-19,21H2/t27-/m0/s1 |
| InChIK | ZTSJNUYBHJNJFW-MHZLTWQESA-N |
| TotalMolweight | 513.592 |
| Molweight | 513.592 |
| MonoisotopicMass | 513.226372 |
| CLogP | 2.4095 |
| CLogS | -2.454 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 392.49 |
| Relative PSA | 0.19682 |
| PolarSurfaceArea | 92.2 |
| Druglikeness | 0.81279 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.47368 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 13 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
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