MolName : (Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-pyridin-2-ylmethanimine |
MolecularFormula : C21H23N4 |
Smiles : C(c1cccc2ccccc12)[NH+](CC1)CCN1/N=C\c1ncccc1 |
InChI : InChI=1S/C21H22N4/c1-2-10-21-18(6-1)7-5-8-19(21)17-24-12-14-25(15-13-24)23-16-20-9-3-4-11-22-20/h1-11,16H,12-15,17H2/p+1 |
InChIK : MQWZNOCFOKHHOK-UHFFFAOYSA-O |
TotalMolweight : 331.442 |
Molweight : 331.442 |
MonoisotopicMass : 331.192271 |
CLogP : 1.1568 |
CLogS : -3.491 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 281.08 |
Relative PSA : 0.15519 |
PolarSurfaceArea : 32.93 |
Druglikeness : 3.8498 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.64 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 1 |
StereoCon : |