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N'-[(4Z)-4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-2-(2-chloro-5-nitrophenyl)-5-oxoimidazol-1-yl]-N-(2-chlorophenyl)propanediamide

Formula:C31H24N8O5Cl2 Mutagenic:high Tumorigenic:low Reproductive Effective:low N'-[(4Z)-4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-2-(2-chloro-5-nitrophenyl)-5-oxoimidazol-1-yl]-N-(2-chlorophenyl)propanediamide is not a drug-like molecule.
MolNameN'-[(4Z)-4-[[4-[bis(2-cyanoethyl)amino]phenyl]methylidene]-2-(2-chloro-5-nitrophenyl)-5-oxoimidazol-1-yl]-N-(2-chlorophenyl)propanediamide
MolecularFormulaC31H24N8O5Cl2
SmilesN#CCCN(CCC#N)c1ccc(/C=C(/C2=O)\N=C(c(cc(cc3)[N+]([O-])=O)c3Cl)N2NC(CC(Nc(cccc2)c2Cl)=O)=O)cc1
InChIInChI=1S/C31H24Cl2N8O5/c32-24-12-11-22(41(45)46)18-23(24)30-37-27(17-20-7-9-21(10-8-20)39(15-3-13-34)16-4-14-35)31(44)40(30)38-29(43)19-28(42)36-26-6-2-1-5-25(26)33/h1-2,5-12,17-18H,3-4,15-16,19H2,(H,36,42)(H,38,43)
InChIKWNGMNKXDGMCLKZ-UHFFFAOYSA-N
TotalMolweight659.489
Molweight659.489
MonoisotopicMass658.124671
CLogP2.5124
CLogS-8.445
H Acceptors13
H Donors2
TotalSurfaceArea490.46
Relative PSA0.28176
PolarSurfaceArea187.51
Druglikeness-8.7408
Mutagenichigh
Tumorigeniclow
Reproductive Effectivelow
Irritantlow
Nasty Functionsaromatic nitro
Shape Index0.47826
Fragments1
Non HAtoms46
NonCHAtoms15
Electronegative Atoms15
Rotatable Bond12
Rings Closures4
Small Rings4
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms6
Symmetricatoms6
Amides1
Amines1
Aromatic Amines1
BasicNitrogens1
AcidicOxygens1
StereoCon

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