(E)-3-(1,3-benzodioxol-5-yl)-1-(4-benzylpiperazin-4-ium-1-yl)prop-2-en-1-one

Formula:C21H23N2O3 Mutagenic:none Tumorigenic:none Reproductive Effective:high (E)-3-(1,3-benzodioxol-5-yl)-1-(4-benzylpiperazin-4-ium-1-yl)prop-2-en-1-one is a drug-like molecule.

MolName	(E)-3-(1,3-benzodioxol-5-yl)-1-(4-benzylpiperazin-4-ium-1-yl)prop-2-en-1-one
MolecularFormula	C21H23N2O3
Smiles	O=C(/C=C/c(cc1)cc2c1OCO2)N1CC[NH+](Cc2ccccc2)CC1
InChI	InChI=1S/C21H22N2O3/c24-21(9-7-17-6-8-19-20(14-17)26-16-25-19)23-12-10-22(11-13-23)15-18-4-2-1-3-5-18/h1-9,14H,10-13,15-16H2/p+1
InChIK	LHVVVXVYYKHWDS-UHFFFAOYSA-O
TotalMolweight	351.425
Molweight	351.425
MonoisotopicMass	351.170868
CLogP	1.1923
CLogS	-3.232
H Acceptors	5
H Donors	1
TotalSurfaceArea	287.47
Relative PSA	0.18847
PolarSurfaceArea	43.21
Druglikeness	1.6297
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions
Shape Index	0.65385
Fragments	1
Non HAtoms	26
NonCHAtoms	5
Electronegative Atoms	5
Rotatable Bond	4
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	9
Symmetricatoms	4
Amides	1
Amines	1
AlkylAmines	1
BasicNitrogens	1
StereoCon

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