(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
Formula:C22H22N2O7
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C22H22N2O7 |
| Smiles | O/C(/c(cc1)cc2c1OCO2)=C(\C(c1ccco1)N(CCN1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C22H22N2O7/c25-20(14-3-4-15-17(12-14)31-13-30-15)18-19(16-2-1-9-29-16)24(22(27)21(18)26)6-5-23-7-10-28-11-8-23/h1-4,9,12,19,25H,5-8,10-11,13H2/t19-/m1/s1 |
| InChIK | YFMCUDUTTLMNBA-LJQANCHMSA-N |
| TotalMolweight | 426.424 |
| Molweight | 426.424 |
| MonoisotopicMass | 426.142703 |
| CLogP | 0.908 |
| CLogS | -2.031 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 306.4 |
| Relative PSA | 0.29501 |
| PolarSurfaceArea | 101.68 |
| Druglikeness | 0.66692 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 13 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
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