MolName : (Z)-1-anthracen-9-yl-N-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanimine |
MolecularFormula : C26H25N3Cl |
Smiles : Clc1ccc(C[NH+](CC2)CCN2/N=C\c2c(cccc3)c3cc3ccccc23)cc1 |
InChI : InChI=1S/C26H24ClN3/c27-23-11-9-20(10-12-23)19-29-13-15-30(16-14-29)28-18-26-24-7-3-1-5-21(24)17-22-6-2-4-8-25(22)26/h1-12,17-18H,13-16,19H2/p+1 |
InChIK : HDVQHZQCZZKWRE-UHFFFAOYSA-O |
TotalMolweight : 414.959 |
Molweight : 414.959 |
MonoisotopicMass : 414.173699 |
CLogP : 3.9041 |
CLogS : -6.604 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 332.34 |
Relative PSA : 0.098243 |
PolarSurfaceArea : 20.04 |
Druglikeness : 3.8411 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.56667 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 4 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 4 |
Aromatic Atoms : 20 |
Sp3Atoms : 7 |
Symmetricatoms : 10 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |