MolName : (Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-(2-nitrophenyl)methanimine |
MolecularFormula : C22H23N4O2 |
Smiles : [O-][N+](c1c(/C=N\N2CC[NH+](Cc3cccc4ccccc34)CC2)cccc1)=O |
InChI : InChI=1S/C22H22N4O2/c27-26(28)22-11-4-2-7-19(22)16-23-25-14-12-24(13-15-25)17-20-9-5-8-18-6-1-3-10-21(18)20/h1-11,16H,12-15,17H2/p+1 |
InChIK : APRJNEQYSCRAMY-UHFFFAOYSA-O |
TotalMolweight : 375.451 |
Molweight : 375.451 |
MonoisotopicMass : 375.182101 |
CLogP : 2.4969 |
CLogS : -4.722 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 305.99 |
Relative PSA : 0.20612 |
PolarSurfaceArea : 65.86 |
Druglikeness : -1.0803 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro; imine/hydrazone of aldehyde |
Shape Index : 0.57143 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 8 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |