(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one

Formula:C21H22N2O3Cl Mutagenic:none Tumorigenic:high Reproductive Effective:none (E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one is a drug-like molecule.

MolName	(E)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
MolecularFormula	C21H22N2O3Cl
Smiles	O=C(/C=C/c(cccc1)c1Cl)N1CC[NH+](Cc(cc2)cc3c2OCO3)CC1
InChI	InChI=1S/C21H21ClN2O3/c22-18-4-2-1-3-17(18)6-8-21(25)24-11-9-23(10-12-24)14-16-5-7-19-20(13-16)27-15-26-19/h1-8,13H,9-12,14-15H2/p+1
InChIK	NYAFUNLQYDWRAV-UHFFFAOYSA-O
TotalMolweight	385.87
Molweight	385.87
MonoisotopicMass	385.131895
CLogP	1.7983
CLogS	-3.968
H Acceptors	5
H Donors	1
TotalSurfaceArea	302.89
Relative PSA	0.17888
PolarSurfaceArea	43.21
Druglikeness	1.6881
Mutagenic	none
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.62963
Fragments	1
Non HAtoms	27
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	4
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	9
Symmetricatoms	2
Amides	1
Amines	1
AlkylAmines	1
BasicNitrogens	1
StereoCon

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