MolName : (Z,Z)-2-bromo-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine |
MolecularFormula : C24H25N3Br |
Smiles : Br/C(/C=N\N1CC[NH+](Cc2cccc3ccccc23)CC1)=C\c1ccccc1 |
InChI : InChI=1S/C24H24BrN3/c25-23(17-20-7-2-1-3-8-20)18-26-28-15-13-27(14-16-28)19-22-11-6-10-21-9-4-5-12-24(21)22/h1-12,17-18H,13-16,19H2/p+1 |
InChIK : WEVQENAYLUVJHK-UHFFFAOYSA-O |
TotalMolweight : 435.388 |
Molweight : 435.388 |
MonoisotopicMass : 434.123183 |
CLogP : 2.7146 |
CLogS : -5.387 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 325.66 |
Relative PSA : 0.10026 |
PolarSurfaceArea : 20.04 |
Druglikeness : -1.3377 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.64286 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 5 |
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 |