6-(azepan-1-yl)-2-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine

Formula:C22H22N8O2Cl2 Mutagenic:high Tumorigenic:none Reproductive Effective:low 6-(azepan-1-yl)-2-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine is not a drug-like molecule.

MolName	6-(azepan-1-yl)-2-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
MolecularFormula	C22H22N8O2Cl2
Smiles	[O-][N+](c(cc1)ccc1Nc1nc(N/N=C\c(c(Cl)ccc2)c2Cl)nc(N2CCCCCC2)n1)=O
InChI	InChI=1S/C22H22Cl2N8O2/c23-18-6-5-7-19(24)17(18)14-25-30-21-27-20(26-15-8-10-16(11-9-15)32(33)34)28-22(29-21)31-12-3-1-2-4-13-31/h5-11,14H,1-4,12-13H2,(H2,26,27,28,29,30)
InChIK	RNRJNVXAHODQQH-UHFFFAOYSA-N
TotalMolweight	501.377
Molweight	501.377
MonoisotopicMass	500.124276
CLogP	6.7471
CLogS	-8.107
H Acceptors	10
H Donors	2
TotalSurfaceArea	370.61
Relative PSA	0.27336
PolarSurfaceArea	124.15
Druglikeness	-4.9087
Mutagenic	high
Tumorigenic	none
Reproductive Effective	low
Irritant	high
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde
Shape Index	0.5
Fragments	1
Non HAtoms	34
NonCHAtoms	12
Electronegative Atoms	12
Rotatable Bond	7
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	7
Symmetricatoms	8
Aromatic Nitrogens	3
BasicNitrogens	3
AcidicOxygens	1
StereoCon

Click to Load Molecule:

1 - 6-(azepan-1-yl)-2-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine | 2 - 6-(azepan-1-yl)-2-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine

Request More Details | 6-(azepan-1-yl)-2-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine

SKU	Product Name	Product Unit	Qty	Supplier Email

User Name
User Email
Additional Comments