2,6-bis(azepan-1-yl)-N-[(Z)-(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrimidin-4-amine

Formula:C24H31N7O4 Mutagenic:none Tumorigenic:none Reproductive Effective:none 2,6-bis(azepan-1-yl)-N-[(Z)-(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrimidin-4-amine is not a drug-like molecule.

MolName	2,6-bis(azepan-1-yl)-N-[(Z)-(7-nitro-1,3-benzodioxol-5-yl)methylideneamino]pyrimidin-4-amine
MolecularFormula	C24H31N7O4
Smiles	[O-][N+](c1c2OCOc2cc(/C=N\Nc2nc(N3CCCCCC3)nc(N3CCCCCC3)c2)c1)=O
InChI	InChI=1S/C24H31N7O4/c32-31(33)19-13-18(14-20-23(19)35-17-34-20)16-25-28-21-15-22(29-9-5-1-2-6-10-29)27-24(26-21)30-11-7-3-4-8-12-30/h13-16H,1-12,17H2,(H,26,27,28)
InChIK	NINRXMNTQOCOBU-UHFFFAOYSA-N
TotalMolweight	481.555
Molweight	481.555
MonoisotopicMass	481.243753
CLogP	5.549
CLogS	-7.161
H Acceptors	11
H Donors	1
TotalSurfaceArea	369.41
Relative PSA	0.27728
PolarSurfaceArea	120.93
Druglikeness	-5.2479
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro; imine/hydrazone of aldehyde
Shape Index	0.42857
Fragments	1
Non HAtoms	35
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	6
Rings Closures	5
Small Rings	5
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	16
Symmetricatoms	6
Aromatic Nitrogens	2
BasicNitrogens	2
AcidicOxygens	1
StereoCon

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