(Z)-1-(2-chloro-5-nitrophenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanimine
Formula:C22H22N4O2Cl
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(Z)-1-(2-chloro-5-nitrophenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanimine is a drug-like molecule.
| MolName | (Z)-1-(2-chloro-5-nitrophenyl)-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanimine |
| MolecularFormula | C22H22N4O2Cl |
| Smiles | [O-][N+](c(cc1)cc(/C=N\N2CC[NH+](Cc3cccc4ccccc34)CC2)c1Cl)=O |
| InChI | InChI=1S/C22H21ClN4O2/c23-22-9-8-20(27(28)29)14-19(22)15-24-26-12-10-25(11-13-26)16-18-6-3-5-17-4-1-2-7-21(17)18/h1-9,14-15H,10-13,16H2/p+1 |
| InChIK | FTRJLOOQAHNUME-UHFFFAOYSA-O |
| TotalMolweight | 409.896 |
| Molweight | 409.896 |
| MonoisotopicMass | 409.143128 |
| CLogP | 3.1029 |
| CLogS | -5.458 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 321.41 |
| Relative PSA | 0.19623 |
| PolarSurfaceArea | 65.86 |
| Druglikeness | -1.0785 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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