(E)-4-[4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]-1H-benzimidazol-2-yl]anilino]-4-oxobut-2-enoic acid

Formula:C21H16N4O6 Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-4-[4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]-1H-benzimidazol-2-yl]anilino]-4-oxobut-2-enoic acid is a drug-like molecule.

MolName	(E)-4-[4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]-1H-benzimidazol-2-yl]anilino]-4-oxobut-2-enoic acid
MolecularFormula	C21H16N4O6
Smiles	OC(/C=C/C(Nc(cc1)ccc1-c1nc(ccc(NC(/C=C/C(O)=O)=O)c2)c2[nH]1)=O)=O
InChI	InChI=1S/C21H16N4O6/c26-17(7-9-19(28)29)22-13-3-1-12(2-4-13)21-24-15-6-5-14(11-16(15)25-21)23-18(27)8-10-20(30)31/h1-11H,(H,22,26)(H,23,27)(H,24,25)(H,28,29)(H,30,31)
InChIK	MCKQGECYKBXUFV-UHFFFAOYSA-N
TotalMolweight	420.38
Molweight	420.38
MonoisotopicMass	420.106986
CLogP	0.8998
CLogS	-4.23
H Acceptors	10
H Donors	5
TotalSurfaceArea	315.57
Relative PSA	0.40004
PolarSurfaceArea	161.48
Druglikeness	1.354
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	low
Nasty Functions
Shape Index	0.67742
Fragments	1
Non HAtoms	31
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	15
Sp3Atoms	2
Symmetricatoms	2
Amides	2
Aromatic Nitrogens	2
BasicNitrogens	1
AcidicOxygens	2
StereoCon

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1 - (E)-4-[4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]-1H-benzimidazol-2-yl]anilino]-4-oxobut-2-enoic acid | 2 - (E)-4-[4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]-1H-benzimidazol-2-yl]anilino]-4-oxobut-2-enoic acid

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