Ligand |
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| Ligand Name: ethyl-dimethyl-(4-oxidanyl-4-oxidanylidene-butyl)azanium | ||
| HET ID: NM3 | PubChem: 51347809 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: CC[N+](CCCC(=O)O)(C)C | ||
| Standard InChI: InChI=1S/C8H17NO2/c1-4-9(2,3)7-5-6-8(10)11/h4-7H2,1-3H3/p+1 | ||
| Molecular Formula: C8H18NO2+ | Mol. Weight: 160.23402 | Heavy Atoms: 11 |
| Charge: 1 | Is Chiral: False | logP: 0.9475 |
| HBD: 1 | HBA: 2 | TPSA: 37.3 |
| #Bonds: 10 | #Rotatable Bonds: 5 | Shape Complexity: 0.875 |
| Stereocomplexity: 0.0 | Ligand Type: Small Molecule | |
Binding Affinity |
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| Database Name | Value |
| Binding MOAD | IC50 : 3300 nM |