LigandBoxID:D01969

SMILES: N#CC(c2cc(c(c(c2)OC)OC)OC)(C(C)C)CCCN(CCc1ccc(c(c1)OC)OC)C

2D 3D

select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D01969

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C28H41N2O5 485.645 1 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
6 2 -3.9309 -11.1545
LOGS LOGP    
-5.6257 3.1670    

Links to the same SMILES compounds

LIGANDBOX C13764 D08009
CHEMBL CHEMBL1256940 CHEMBL1401296 CHEMBL51149
ZINC ZINC03812915 ZINC03870325
PUBCHEM 119442 1234 40467914 4118 46220567
51371236 59378507 59378510 59378513 59378514 657234
6603929


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