3-[(Z)-(4-benzylpiperazin-4-ium-1-yl)iminomethyl]phenol
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 |
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