(E)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide

Formula:C23H23N3O2 Mutagenic:high Tumorigenic:low Reproductive Effective:none (E)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide is a drug-like molecule.

MolName	(E)-2-cyano-3-[4-(1,3-dihydroisoindol-2-yl)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
MolecularFormula	C23H23N3O2
Smiles	N#C/C(/C(NCC1OCCC1)=O)=C\c(cc1)ccc1N(C1)Cc2c1cccc2
InChI	InChI=1S/C23H23N3O2/c24-13-20(23(27)25-14-22-6-3-11-28-22)12-17-7-9-21(10-8-17)26-15-18-4-1-2-5-19(18)16-26/h1-2,4-5,7-10,12,22H,3,6,11,14-16H2,(H,25,27)/t22-/m1/s1
InChIK	DZJLAGVPUJJEPA-JOCHJYFZSA-N
TotalMolweight	373.455
Molweight	373.455
MonoisotopicMass	373.179027
CLogP	2.0678
CLogS	-4.544
H Acceptors	5
H Donors	1
TotalSurfaceArea	297.01
Relative PSA	0.17377
PolarSurfaceArea	65.36
Druglikeness	-1.1452
Mutagenic	high
Tumorigenic	low
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB
Shape Index	0.60714
Fragments	1
Non HAtoms	28
NonCHAtoms	5
Electronegative Atoms	5
StereoCenters	1
Rotatable Bond	5
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	8
Symmetricatoms	6
Amides	1
Amines	1
Aromatic Amines	1
StereoCon	racemate

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