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4-N-(4-fluorophenyl)-2-N-[(Z)-[5-nitro-2,4-di(piperidin-1-yl)phenyl]methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine

Formula:C31H39N10O2F Mutagenic:high Tumorigenic:none Reproductive Effective:none 4-N-(4-fluorophenyl)-2-N-[(Z)-[5-nitro-2,4-di(piperidin-1-yl)phenyl]methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine is not a drug-like molecule.
MolName4-N-(4-fluorophenyl)-2-N-[(Z)-[5-nitro-2,4-di(piperidin-1-yl)phenyl]methylideneamino]-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
MolecularFormulaC31H39N10O2F
Smiles[O-][N+](c(c(N1CCCCC1)c1)cc(/C=N\Nc2nc(Nc(cc3)ccc3F)nc(N3CCCCC3)n2)c1N1CCCCC1)=O
InChIInChI=1S/C31H39FN10O2/c32-24-10-12-25(13-11-24)34-29-35-30(37-31(36-29)41-18-8-3-9-19-41)38-33-22-23-20-28(42(43)44)27(40-16-6-2-7-17-40)21-26(23)39-14-4-1-5-15-39/h10-13,20-22H,1-9,14-19H2,(H2,34,35,36,37,38)
InChIKWAFDFOHVGLFHAD-UHFFFAOYSA-N
TotalMolweight602.717
Molweight602.717
MonoisotopicMass602.324148
CLogP6.9599
CLogS-8.663
H Acceptors12
H Donors2
TotalSurfaceArea463.56
Relative PSA0.23386
PolarSurfaceArea130.63
Druglikeness-3.7235
Mutagenichigh
Tumorigenicnone
Reproductive Effectivenone
Irritanthigh
Nasty Functionsaromatic nitro; imine/hydrazone of aldehyde
Shape Index0.45455
Fragments1
Non HAtoms44
NonCHAtoms13
Electronegative Atoms13
Rotatable Bond9
Rings Closures6
Small Rings6
Aromatic Rings3
Aromatic Atoms18
Sp3Atoms18
Symmetricatoms8
Amines2
Aromatic Amines2
Aromatic Nitrogens3
BasicNitrogens3
AcidicOxygens1
StereoCon

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