2-[(Z)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]benzoate
Molecular Formula : C23H23N3O2 | Mutagenic : none | Tumorigenic : high | Reproductive Effective : none |2-[(Z)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]benzoate is a drug-like molecule.
MolName : 2-[(Z)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]benzoate |
MolecularFormula : C23H23N3O2 |
Smiles : [O-]C(c1c(/C=N\N2CC[NH+](Cc3cccc4ccccc34)CC2)cccc1)=O |
InChI : InChI=1S/C23H23N3O2/c27-23(28)22-11-4-2-7-19(22)16-24-26-14-12-25(13-15-26)17-20-9-5-8-18-6-1-3-10-21(18)20/h1-11,16H,12-15,17H2,(H,27,28) |
InChIK : IBELJAOVPGEQFY-UHFFFAOYSA-N |
TotalMolweight : 373.455 |
Molweight : 373.455 |
MonoisotopicMass : 373.179027 |
CLogP : 0.8276 |
CLogS : -4.275 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 307.6 |
Relative PSA : 0.19496 |
PolarSurfaceArea : 60.17 |
Druglikeness : 3.7208 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.57143 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 8 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |