3-[(Z)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]phenol
Molecular Formula : C18H22N3O | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |3-[(Z)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]phenol is a drug-like molecule.
MolName : 3-[(Z)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]phenol |
MolecularFormula : C18H22N3O |
Smiles : Oc1cc(/C=N\N2CC[NH+](Cc3ccccc3)CC2)ccc1 |
InChI : InChI=1S/C18H21N3O/c22-18-8-4-7-17(13-18)14-19-21-11-9-20(10-12-21)15-16-5-2-1-3-6-16/h1-8,13-14,22H,9-12,15H2/p+1 |
InChIK : SREMFPMVDNDRHG-UHFFFAOYSA-O |
TotalMolweight : 296.393 |
Molweight : 296.393 |
MonoisotopicMass : 296.176287 |
CLogP : 0.5636 |
CLogS : -2.36 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 254.07 |
Relative PSA : 0.18007 |
PolarSurfaceArea : 40.27 |
Druglikeness : 3.6865 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.68182 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |