N-[(E)-3-anilino-1-[4-[bis(2-cyanoethyl)amino]phenyl]-3-oxoprop-1-en-2-yl]-2-chloro-5-nitrobenzamide

Formula:C28H23N6O4Cl Mutagenic:high Tumorigenic:low Reproductive Effective:low N-[(E)-3-anilino-1-[4-[bis(2-cyanoethyl)amino]phenyl]-3-oxoprop-1-en-2-yl]-2-chloro-5-nitrobenzamide is not a drug-like molecule.

MolName	N-[(E)-3-anilino-1-[4-[bis(2-cyanoethyl)amino]phenyl]-3-oxoprop-1-en-2-yl]-2-chloro-5-nitrobenzamide
MolecularFormula	C28H23N6O4Cl
Smiles	N#CCCN(CCC#N)c1ccc(/C=C(\C(Nc2ccccc2)=O)/NC(c(cc(cc2)[N+]([O-])=O)c2Cl)=O)cc1
InChI	InChI=1S/C28H23ClN6O4/c29-25-13-12-23(35(38)39)19-24(25)27(36)33-26(28(37)32-21-6-2-1-3-7-21)18-20-8-10-22(11-9-20)34(16-4-14-30)17-5-15-31/h1-3,6-13,18-19H,4-5,16-17H2,(H,32,37)(H,33,36)
InChIK	AMQKNYQSRWSDCH-UHFFFAOYSA-N
TotalMolweight	542.982
Molweight	542.982
MonoisotopicMass	542.146931
CLogP	4.2172
CLogS	-7.541
H Acceptors	10
H Donors	2
TotalSurfaceArea	423.76
Relative PSA	0.25979
PolarSurfaceArea	154.84
Druglikeness	-7.2272
Mutagenic	high
Tumorigenic	low
Reproductive Effective	low
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.46154
Fragments	1
Non HAtoms	39
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	11
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	5
Symmetricatoms	8
Amides	2
Amines	1
Aromatic Amines	1
AcidicOxygens	1
StereoCon

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1 - N-[(E)-3-anilino-1-[4-[bis(2-cyanoethyl)amino]phenyl]-3-oxoprop-1-en-2-yl]-2-chloro-5-nitrobenzamide | 2 - N-[(E)-3-anilino-1-[4-[bis(2-cyanoethyl)amino]phenyl]-3-oxoprop-1-en-2-yl]-2-chloro-5-nitrobenzamide

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