3-[3-(azepane-1-carbonyl)anilino]-4-chloro-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione

Formula:C25H26N3O4Cl Mutagenic:high Tumorigenic:high Reproductive Effective:none 3-[3-(azepane-1-carbonyl)anilino]-4-chloro-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione is a drug-like molecule.

MolName	3-[3-(azepane-1-carbonyl)anilino]-4-chloro-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione
MolecularFormula	C25H26N3O4Cl
Smiles	Cc(cc1)cc(N(C(C(Nc2cc(C(N3CCCCCC3)=O)ccc2)=C2Cl)=O)C2=O)c1OC
InChI	InChI=1S/C25H26ClN3O4/c1-16-10-11-20(33-2)19(14-16)29-24(31)21(26)22(25(29)32)27-18-9-7-8-17(15-18)23(30)28-12-5-3-4-6-13-28/h7-11,14-15,27H,3-6,12-13H2,1-2H3
InChIK	VNXFAMSVHHJRGM-UHFFFAOYSA-N
TotalMolweight	467.951
Molweight	467.951
MonoisotopicMass	467.161184
CLogP	3.7789
CLogS	-5.426
H Acceptors	7
H Donors	1
TotalSurfaceArea	346.75
Relative PSA	0.19518
PolarSurfaceArea	78.95
Druglikeness	-0.88378
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	2-halo-enone; 3-halo-enone
Shape Index	0.48485
Fragments	1
Non HAtoms	33
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	5
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	9
Symmetricatoms	3
Amides	2
StereoCon

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