(4E)-4-[(4-morpholin-4-ylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
Formula:C20H19N3O3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(4E)-4-[(4-morpholin-4-ylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-morpholin-4-ylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione |
| MolecularFormula | C20H19N3O3 |
| Smiles | O=C(/C(/C1=O)=C\c(cc2)ccc2N2CCOCC2)NN1c1ccccc1 |
| InChI | InChI=1S/C20H19N3O3/c24-19-18(20(25)23(21-19)17-4-2-1-3-5-17)14-15-6-8-16(9-7-15)22-10-12-26-13-11-22/h1-9,14H,10-13H2,(H,21,24) |
| InChIK | VLWPRULMGYTCPT-UHFFFAOYSA-N |
| TotalMolweight | 349.389 |
| Molweight | 349.389 |
| MonoisotopicMass | 349.142642 |
| CLogP | 1.0126 |
| CLogS | -2.993 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 263.33 |
| Relative PSA | 0.2075 |
| PolarSurfaceArea | 61.88 |
| Druglikeness | 4.6398 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Symmetricatoms | 6 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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