LigandBoxID:D08033

NAME:Halofantrine
SMILES: CCCCN(CCC(c1cc3c(cc(cc3c2cc(C(F)(F)F)ccc21)[Cl])[Cl])O)CCCC

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D08033

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C26H31NOF3Cl2 501.440 1 2
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
1 1 -3.8026 -11.3874
LOGS LOGP    
-9.6207 7.3853    

Links to the same SMILES compounds

LIGANDBOX C07634 D02485
CHEMBL CHEMBL1107 CHEMBL1200901 CHEMBL1966423 CHEMBL362809
ZINC ZINC01530866 ZINC01542393
PUBCHEM 20978378 328140 36688146 36688212 36688213
37392 37393 44152577 51371448 72454


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