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

Formula:C25H27N3O6 Mutagenic:high Tumorigenic:high Reproductive Effective:high (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is a drug-like molecule.

MolName	(4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
MolecularFormula	C25H27N3O6
Smiles	O/C(/c(cc1)cc2c1OCCO2)=C(\[C@H](c1cnccc1)N(CCCN1CCOCC1)C1=O)/C1=O
InChI	InChI=1S/C25H27N3O6/c29-23(17-4-5-19-20(15-17)34-14-13-33-19)21-22(18-3-1-6-26-16-18)28(25(31)24(21)30)8-2-7-27-9-11-32-12-10-27/h1,3-6,15-16,22,29H,2,7-14H2/t22-/m1/s1
InChIK	XLNCDLQAZMSICS-JOCHJYFZSA-N
TotalMolweight	465.504
Molweight	465.504
MonoisotopicMass	465.189987
CLogP	1.0402
CLogS	-1.295
H Acceptors	9
H Donors	1
TotalSurfaceArea	342.99
Relative PSA	0.25438
PolarSurfaceArea	101.43
Druglikeness	-6.0672
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.5
Fragments	1
Non HAtoms	34
NonCHAtoms	9
Electronegative Atoms	9
StereoCenters	1
Rotatable Bond	6
Rings Closures	5
Small Rings	5
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	15
Symmetricatoms	2
Amides	1
Amines	1
AlkylAmines	1
Aromatic Nitrogens	1
BasicNitrogens	1
StereoCon	this enantiomer

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

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