(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione
Formula:C25H23N3O5
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-phenylpyrrolidine-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-phenylpyrrolidine-2,3-dione |
| MolecularFormula | C25H23N3O5 |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1ccccc1)N(CCCn1cncc1)C1=O)/C1=O |
| InChI | InChI=1S/C25H23N3O5/c29-23(18-7-8-19-20(15-18)33-14-13-32-19)21-22(17-5-2-1-3-6-17)28(25(31)24(21)30)11-4-10-27-12-9-26-16-27/h1-3,5-9,12,15-16,22,29H,4,10-11,13-14H2/t22-/m0/s1 |
| InChIK | DWKUBVPVVQZGMG-QFIPXVFZSA-N |
| TotalMolweight | 445.474 |
| Molweight | 445.474 |
| MonoisotopicMass | 445.163772 |
| CLogP | 2.01 |
| CLogS | -2.015 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 330.11 |
| Relative PSA | 0.24407 |
| PolarSurfaceArea | 93.89 |
| Druglikeness | -4.9692 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| 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-phenylpyrrolidine-2,3-dione | 2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione
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