(Z)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-nitrophenyl)methanimine
Formula:C18H21N4O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-nitrophenyl)methanimine is a drug-like molecule.
| MolName | (Z)-N-(4-benzylpiperazin-4-ium-1-yl)-1-(2-nitrophenyl)methanimine |
| MolecularFormula | C18H21N4O2 |
| Smiles | [O-][N+](c1c(/C=N\N2CC[NH+](Cc3ccccc3)CC2)cccc1)=O |
| InChI | InChI=1S/C18H20N4O2/c23-22(24)18-9-5-4-8-17(18)14-19-21-12-10-20(11-13-21)15-16-6-2-1-3-7-16/h1-9,14H,10-13,15H2/p+1 |
| InChIK | VKBQZSAOIDUDJG-UHFFFAOYSA-O |
| TotalMolweight | 325.391 |
| Molweight | 325.391 |
| MonoisotopicMass | 325.166451 |
| CLogP | 1.3025 |
| CLogS | -3.116 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 271.39 |
| Relative PSA | 0.2324 |
| PolarSurfaceArea | 65.86 |
| Druglikeness | -1.0803 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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