(Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine
Formula:C23H23N3F3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine is a drug-like molecule.
| MolName | (Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine |
| MolecularFormula | C23H23N3F3 |
| Smiles | FC(c1ccc(/C=N\N2CC[NH+](Cc3cccc4ccccc34)CC2)cc1)(F)F |
| InChI | InChI=1S/C23H22F3N3/c24-23(25,26)21-10-8-18(9-11-21)16-27-29-14-12-28(13-15-29)17-20-6-3-5-19-4-1-2-7-22(19)20/h1-11,16H,12-15,17H2/p+1 |
| InChIK | OKGKQJOOJQIORW-UHFFFAOYSA-O |
| TotalMolweight | 398.451 |
| Molweight | 398.451 |
| MonoisotopicMass | 398.184406 |
| CLogP | 2.952 |
| CLogS | -5.04 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 311.78 |
| Relative PSA | 0.10472 |
| PolarSurfaceArea | 20.04 |
| Druglikeness | -3.3402 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine | 2 - (Z)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-1-[4-(trifluoromethyl)phenyl]methanimine
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