(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
Molecular 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 |
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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