2-[[(E)-2-cyano-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enoyl]amino]benzoic acid

Formula:C30H21N3O3 Mutagenic:none Tumorigenic:high Reproductive Effective:none 2-[[(E)-2-cyano-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enoyl]amino]benzoic acid is not a drug-like molecule.

MolName	2-[[(E)-2-cyano-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]prop-2-enoyl]amino]benzoic acid
MolecularFormula	C30H21N3O3
Smiles	N#C/C(/C(Nc(cccc1)c1C(O)=O)=O)=C\c1cn(Cc2cccc3ccccc23)c2c1cccc2
InChI	InChI=1S/C30H21N3O3/c31-17-22(29(34)32-27-14-5-3-13-26(27)30(35)36)16-23-19-33(28-15-6-4-12-25(23)28)18-21-10-7-9-20-8-1-2-11-24(20)21/h1-16,19H,18H2,(H,32,34)(H,35,36)
InChIK	XDFRZTOFMWVIAO-UHFFFAOYSA-N
TotalMolweight	471.515
Molweight	471.515
MonoisotopicMass	471.158292
CLogP	5.1975
CLogS	-6.367
H Acceptors	6
H Donors	2
TotalSurfaceArea	364.67
Relative PSA	0.19489
PolarSurfaceArea	95.12
Druglikeness	-0.24022
Mutagenic	none
Tumorigenic	high
Reproductive Effective	none
Irritant	low
Nasty Functions	twice activated DB
Shape Index	0.47222
Fragments	1
Non HAtoms	36
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	6
Rings Closures	5
Small Rings	5
Aromatic Rings	5
Aromatic Atoms	25
Sp3Atoms	2
Amides	1
Aromatic Nitrogens	1
AcidicOxygens	1
StereoCon

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