MolName : N-[(Z)-(2-bromophenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide |
MolecularFormula : C20H24N4OBr |
Smiles : O=C(CC[NH+](CC1)CCN1c1ccccc1)N/N=C\c(cccc1)c1Br |
InChI : InChI=1S/C20H23BrN4O/c21-19-9-5-4-6-17(19)16-22-23-20(26)10-11-24-12-14-25(15-13-24)18-7-2-1-3-8-18/h1-9,16H,10-15H2,(H,23,26)/p+1 |
InChIK : BBZKHHMRGDHYAO-UHFFFAOYSA-O |
TotalMolweight : 416.342 |
Molweight : 416.342 |
MonoisotopicMass : 415.113347 |
CLogP : 1.6948 |
CLogS : -4.192 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 309.32 |
Relative PSA : 0.18476 |
PolarSurfaceArea : 49.14 |
Druglikeness : 4.0139 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : acyl-hydrazone; imine/hydrazone of aldehyde |
Shape Index : 0.69231 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 7 |
Symmetricatoms : 4 |
Amines : 2 |
AlkylAmines : 1 |
Aromatic Amines : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |