MolName : (Z)-N-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-(4-phenylmethoxyphenyl)methanimine |
MolecularFormula : C25H27N3OCl |
Smiles : Clc1c(C[NH+](CC2)CCN2/N=C\c(cc2)ccc2OCc2ccccc2)cccc1 |
InChI : InChI=1S/C25H26ClN3O/c26-25-9-5-4-8-23(25)19-28-14-16-29(17-15-28)27-18-21-10-12-24(13-11-21)30-20-22-6-2-1-3-7-22/h1-13,18H,14-17,19-20H2/p+1 |
InChIK : HEKBRBDMBAWBPV-UHFFFAOYSA-O |
TotalMolweight : 420.962 |
Molweight : 420.962 |
MonoisotopicMass : 420.184264 |
CLogP : 2.8634 |
CLogS : -4.733 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 346.66 |
Relative PSA : 0.12303 |
PolarSurfaceArea : 29.27 |
Druglikeness : 3.2955 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.7 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 7 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 9 |
Symmetricatoms : 6 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |