2-[2-[(Z)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]phenoxy]acetate
Molecular Formula : C20H23N3O3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |2-[2-[(Z)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]phenoxy]acetate is a drug-like molecule.
MolName : 2-[2-[(Z)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]phenoxy]acetate |
MolecularFormula : C20H23N3O3 |
Smiles : [O-]C(COc1c(/C=N\N2CC[NH+](Cc3ccccc3)CC2)cccc1)=O |
InChI : InChI=1S/C20H23N3O3/c24-20(25)16-26-19-9-5-4-8-18(19)14-21-23-12-10-22(11-13-23)15-17-6-2-1-3-7-17/h1-9,14H,10-13,15-16H2,(H,24,25) |
InChIK : IOSKDDSUQPGRIV-UHFFFAOYSA-N |
TotalMolweight : 353.421 |
Molweight : 353.421 |
MonoisotopicMass : 353.173942 |
CLogP : -0.7919 |
CLogS : -2.449 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 296.76 |
Relative PSA : 0.23578 |
PolarSurfaceArea : 69.4 |
Druglikeness : 3.5739 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.65385 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 7 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 10 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |