LigandBoxID:D01213

NAME:Tolvaptan;Samsca
SMILES: Cc1ccccc1C(Nc2ccc(C(N3CCCC(c4cc(ccc43)[Cl])O)=O)c(c2)C)=O

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D01213

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C26H25N2O3Cl 448.950 0 2
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
3 1 -0.2536 -9.2403
LOGS LOGP    
-7.6341 4.4747    

Links to the same SMILES compounds

LIGANDBOX HTS1610-00142084 HTS1610-00142085 KSH2016-01633114
CHEMBL CHEMBL344159
ZINC ZINC00538658 ZINC01490477
PUBCHEM 10789661 216237 443894 52913322 52913440
52913441 52913442 52913443


[Back to top page]