MolName : N-phenyl-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carboxamide |
MolecularFormula : C20H24N3O |
Smiles : O=C(Nc1ccccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
InChI : InChI=1S/C20H23N3O/c24-20(21-19-11-5-2-6-12-19)23-16-14-22(15-17-23)13-7-10-18-8-3-1-4-9-18/h1-12H,13-17H2,(H,21,24)/p+1 |
InChIK : NGMMORSXNOMQCE-UHFFFAOYSA-O |
TotalMolweight : 322.431 |
Molweight : 322.431 |
MonoisotopicMass : 322.191937 |
CLogP : 1.5068 |
CLogS : -3.184 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 278.67 |
Relative PSA : 0.16378 |
PolarSurfaceArea : 36.78 |
Druglikeness : 3.0089 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.70833 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 6 |
Symmetricatoms : 6 |
Amides : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |