(E)-2-cyano-N-(3,4-dichlorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide

Formula:C21H19N3OCl2 Mutagenic:high Tumorigenic:low Reproductive Effective:none (E)-2-cyano-N-(3,4-dichlorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide is not a drug-like molecule.

MolName	(E)-2-cyano-N-(3,4-dichlorophenyl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide
MolecularFormula	C21H19N3OCl2
Smiles	N#C/C(/C(Nc(cc1)cc(Cl)c1Cl)=O)=C\c(cc1)ccc1N1CCCCC1
InChI	InChI=1S/C21H19Cl2N3O/c22-19-9-6-17(13-20(19)23)25-21(27)16(14-24)12-15-4-7-18(8-5-15)26-10-2-1-3-11-26/h4-9,12-13H,1-3,10-11H2,(H,25,27)
InChIK	QGYKCWROMZRSHR-UHFFFAOYSA-N
TotalMolweight	400.308
Molweight	400.308
MonoisotopicMass	399.090516
CLogP	5.0333
CLogS	-6.234
H Acceptors	4
H Donors	1
TotalSurfaceArea	305.09
Relative PSA	0.13639
PolarSurfaceArea	56.13
Druglikeness	-1.4567
Mutagenic	high
Tumorigenic	low
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.62963
Fragments	1
Non HAtoms	27
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	4
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	5
Symmetricatoms	4
Amides	1
Amines	1
Aromatic Amines	1
StereoCon

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