(Z)-1-phenyl-N-[4-(3-piperidin-1-ylsulfonylpyridin-1-ium-4-yl)piperazin-1-yl]methanimine
Formula:C21H28N5O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-1-phenyl-N-[4-(3-piperidin-1-ylsulfonylpyridin-1-ium-4-yl)piperazin-1-yl]methanimine is a drug-like molecule.
| MolName | (Z)-1-phenyl-N-[4-(3-piperidin-1-ylsulfonylpyridin-1-ium-4-yl)piperazin-1-yl]methanimine |
| MolecularFormula | C21H28N5O2S |
| Smiles | O=S(c(c[nH+]cc1)c1N(CC1)CCN1/N=C\c1ccccc1)(N1CCCCC1)=O |
| InChI | InChI=1S/C21H27N5O2S/c27-29(28,26-11-5-2-6-12-26)21-18-22-10-9-20(21)24-13-15-25(16-14-24)23-17-19-7-3-1-4-8-19/h1,3-4,7-10,17-18H,2,5-6,11-16H2/p+1 |
| InChIK | JUNICJLKXSNGQW-UHFFFAOYSA-O |
| TotalMolweight | 414.552 |
| Molweight | 414.552 |
| MonoisotopicMass | 414.19637 |
| CLogP | 0.3242 |
| CLogS | -2.478 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 301.89 |
| Relative PSA | 0.16807 |
| PolarSurfaceArea | 78.74 |
| Druglikeness | 4.1124 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 12 |
| Symmetricatoms | 7 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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