(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
Formula:C24H22N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione |
| MolecularFormula | C24H22N4O5 |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1ncccc1)N(CCCn1cncc1)C1=O)/C1=O |
| InChI | InChI=1S/C24H22N4O5/c29-22(16-5-6-18-19(14-16)33-13-12-32-18)20-21(17-4-1-2-7-26-17)28(24(31)23(20)30)10-3-9-27-11-8-25-15-27/h1-2,4-8,11,14-15,21,29H,3,9-10,12-13H2/t21-/m0/s1 |
| InChIK | XWSIHZJGBZGANT-NRFANRHFSA-N |
| TotalMolweight | 446.462 |
| Molweight | 446.462 |
| MonoisotopicMass | 446.159021 |
| CLogP | 1.0631 |
| CLogS | -1.244 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 328.87 |
| Relative PSA | 0.27835 |
| PolarSurfaceArea | 106.78 |
| Druglikeness | -4.9692 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 9 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione | 2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
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