4-N-benzyl-6-morpholin-4-yl-2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3,5-triazine-2,4-diamine

Formula:C22H22N8O5 Mutagenic:high Tumorigenic:none Reproductive Effective:high 4-N-benzyl-6-morpholin-4-yl-2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3,5-triazine-2,4-diamine is not a drug-like molecule.

MolName	4-N-benzyl-6-morpholin-4-yl-2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3,5-triazine-2,4-diamine
MolecularFormula	C22H22N8O5
Smiles	[O-][N+](c1c(/C=N\Nc2nc(N3CCOCC3)nc(NCc3ccccc3)n2)cc2OCOc2c1)=O
InChI	InChI=1S/C22H22N8O5/c31-30(32)17-11-19-18(34-14-35-19)10-16(17)13-24-28-21-25-20(23-12-15-4-2-1-3-5-15)26-22(27-21)29-6-8-33-9-7-29/h1-5,10-11,13H,6-9,12,14H2,(H2,23,25,26,27,28)
InChIK	QFFKEVLOMVAJLE-UHFFFAOYSA-N
TotalMolweight	478.468
Molweight	478.468
MonoisotopicMass	478.171317
CLogP	3.6752
CLogS	-5.992
H Acceptors	13
H Donors	2
TotalSurfaceArea	356.27
Relative PSA	0.36857
PolarSurfaceArea	151.84
Druglikeness	-1.7147
Mutagenic	high
Tumorigenic	none
Reproductive Effective	high
Irritant	high
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde
Shape Index	0.48571
Fragments	1
Non HAtoms	35
NonCHAtoms	13
Electronegative Atoms	13
Rotatable Bond	8
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	18
Sp3Atoms	10
Symmetricatoms	4
Aromatic Nitrogens	3
BasicNitrogens	3
AcidicOxygens	1
StereoCon

Click to Load Molecule:

1 - 4-N-benzyl-6-morpholin-4-yl-2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3,5-triazine-2,4-diamine | 2 - 4-N-benzyl-6-morpholin-4-yl-2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3,5-triazine-2,4-diamine

Request More Details | 4-N-benzyl-6-morpholin-4-yl-2-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3,5-triazine-2,4-diamine

SKU	Product Name	Product Unit	Qty	Supplier Email

User Name
User Email
Additional Comments