MolName : 2-[2-[(Z)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]phenoxy]acetate |
MolecularFormula : C24H25N3O3 |
Smiles : [O-]C(COc1c(/C=N\N2CC[NH+](Cc3cccc4ccccc34)CC2)cccc1)=O |
InChI : InChI=1S/C24H25N3O3/c28-24(29)18-30-23-11-4-2-7-20(23)16-25-27-14-12-26(13-15-27)17-21-9-5-8-19-6-1-3-10-22(19)21/h1-11,16H,12-15,17-18H2,(H,28,29) |
InChIK : HMDDNEYOGWFUOB-UHFFFAOYSA-N |
TotalMolweight : 403.481 |
Molweight : 403.481 |
MonoisotopicMass : 403.189592 |
CLogP : 0.4025 |
CLogS : -4.055 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 331.36 |
Relative PSA : 0.21116 |
PolarSurfaceArea : 69.4 |
Druglikeness : 3.5739 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.6 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 7 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 10 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |