MolName : (Z)-1-(4-chlorophenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanimine |
MolecularFormula : C22H23N3Cl |
Smiles : Clc1ccc(/C=N\N2CC[NH+](Cc3cccc4ccccc34)CC2)cc1 |
InChI : InChI=1S/C22H22ClN3/c23-21-10-8-18(9-11-21)16-24-26-14-12-25(13-15-26)17-20-6-3-5-19-4-1-2-7-22(19)20/h1-11,16H,12-15,17H2/p+1 |
InChIK : VWNQUZHYKHQIOD-UHFFFAOYSA-O |
TotalMolweight : 364.899 |
Molweight : 364.899 |
MonoisotopicMass : 364.158049 |
CLogP : 2.7097 |
CLogS : -4.998 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 297.74 |
Relative PSA : 0.10966 |
PolarSurfaceArea : 20.04 |
Druglikeness : 3.8411 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.65385 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 7 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |