4,6-bis(azepan-1-yl)-N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-1,3,5-triazin-2-amine

Formula:C22H30N8O3 Mutagenic:high Tumorigenic:high Reproductive Effective:high 4,6-bis(azepan-1-yl)-N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-1,3,5-triazin-2-amine is not a drug-like molecule.

MolName	4,6-bis(azepan-1-yl)-N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-1,3,5-triazin-2-amine
MolecularFormula	C22H30N8O3
Smiles	[O-][N+](c1ccc(/C=C/C=N\Nc2nc(N3CCCCCC3)nc(N3CCCCCC3)n2)o1)=O
InChI	InChI=1S/C22H30N8O3/c31-30(32)19-12-11-18(33-19)10-9-13-23-27-20-24-21(28-14-5-1-2-6-15-28)26-22(25-20)29-16-7-3-4-8-17-29/h9-13H,1-8,14-17H2,(H,24,25,26,27)
InChIK	DUNCNWLYQBOQST-UHFFFAOYSA-N
TotalMolweight	454.533
Molweight	454.533
MonoisotopicMass	454.244087
CLogP	4.7381
CLogS	-6.818
H Acceptors	11
H Donors	1
TotalSurfaceArea	364.1
Relative PSA	0.29528
PolarSurfaceArea	128.5
Druglikeness	-3.3611
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	high
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde
Shape Index	0.51515
Fragments	1
Non HAtoms	33
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	7
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	13
Symmetricatoms	12
Aromatic Nitrogens	3
BasicNitrogens	3
AcidicOxygens	1
StereoCon

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1 - 4,6-bis(azepan-1-yl)-N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-1,3,5-triazin-2-amine | 2 - 4,6-bis(azepan-1-yl)-N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-1,3,5-triazin-2-amine

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