(Z)-1-(1,3-benzodioxol-5-yl)-N-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanimine
Formula:C17H19N4O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-1-(1,3-benzodioxol-5-yl)-N-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanimine is a drug-like molecule.
| MolName | (Z)-1-(1,3-benzodioxol-5-yl)-N-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanimine |
| MolecularFormula | C17H19N4O2 |
| Smiles | C1Oc(cc(/C=N\N(CC2)CCN2c2[nH+]cccc2)cc2)c2O1 |
| InChI | InChI=1S/C17H18N4O2/c1-2-6-18-17(3-1)20-7-9-21(10-8-20)19-12-14-4-5-15-16(11-14)23-13-22-15/h1-6,11-12H,7-10,13H2/p+1 |
| InChIK | CKFGEXYSARCYAU-UHFFFAOYSA-O |
| TotalMolweight | 311.364 |
| Molweight | 311.364 |
| MonoisotopicMass | 311.150801 |
| CLogP | 0.5802 |
| CLogS | -3.619 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 227.97 |
| Relative PSA | 0.16936 |
| PolarSurfaceArea | 51.44 |
| Druglikeness | 5.9765 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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