 |
| Ligand Name:
(5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium |
| HET ID: J94 |
PubChem:
104872
|
| DrugBank: - |
ChEMBL: CHEMBL515679 |
| Canonical SMILES: O=C1O[C@H](c2c1c1OCOc1cc2)[C@@H]1c2cc3OCOc3cc2CC[N+]1(C)C |
| Standard InChI: InChI=1S/C21H20NO6/c1-22(2)6-5-11-7-15-16(26-9-25-15)8-13(11)18(22)19-12-3-4-14-20(27-10-24-14)17(12)21(23)28-19/h3-4,7-8,18-19H,5-6,9-10H2,1-2H3/q+1/t18-,19+/m0/s1 |
| Molecular Formula: C21H20NO6+ |
Mol. Weight: 382.3866 |
Heavy Atoms: 28 |
| Charge: 1 |
Is Chiral: True |
logP: 2.6881 |
| HBD: 0 |
HBA: 6 |
TPSA: 63.22 |
| #Bonds: 35 |
#Rotatable Bonds: 1 |
Shape Complexity: 0.3809524 |
| Stereocomplexity: 0.0952381 |
Ligand Type: Small Molecule |