(Z)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(3-nitrophenyl)methanimine
Molecular Formula : C18H21N4O2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |(Z)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(3-nitrophenyl)methanimine is a drug-like molecule.
MolName : (Z)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(3-nitrophenyl)methanimine |
MolecularFormula : C18H21N4O2 |
Smiles : [O-][N+](c1cc(/C=N\N2CC[NH+](Cc3ccccc3)CC2)ccc1)=O |
InChI : InChI=1S/C18H20N4O2/c23-22(24)18-8-4-7-17(13-18)14-19-21-11-9-20(10-12-21)15-16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2/p+1 |
InChIK : QWELUNSDRGPVIX-UHFFFAOYSA-O |
TotalMolweight : 325.391 |
Molweight : 325.391 |
MonoisotopicMass : 325.166451 |
CLogP : 1.3025 |
CLogS : -3.116 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 271.39 |
Relative PSA : 0.2324 |
PolarSurfaceArea : 65.86 |
Druglikeness : -1.0803 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro; imine/hydrazone of aldehyde |
Shape Index : 0.66667 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |