3-[(Z)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]phenol
Formula:C22H24N3O
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
3-[(Z)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]phenol is a drug-like molecule.
| MolName | 3-[(Z)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]iminomethyl]phenol |
| MolecularFormula | C22H24N3O |
| Smiles | Oc1cc(/C=N\N2CC[NH+](Cc3cccc4ccccc34)CC2)ccc1 |
| InChI | InChI=1S/C22H23N3O/c26-21-9-3-5-18(15-21)16-23-25-13-11-24(12-14-25)17-20-8-4-7-19-6-1-2-10-22(19)20/h1-10,15-16,26H,11-14,17H2/p+1 |
| InChIK | HFYHXGPEAQCWAB-UHFFFAOYSA-O |
| TotalMolweight | 346.453 |
| Molweight | 346.453 |
| MonoisotopicMass | 346.191937 |
| CLogP | 1.758 |
| CLogS | -3.966 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 288.67 |
| Relative PSA | 0.15849 |
| PolarSurfaceArea | 40.27 |
| Druglikeness | 3.6865 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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