LigandBoxID:D00351

NAME:Ketoconazole;Nizoral;Xolegel
SMILES: CC(N2CCN(c3ccc(cc3)OCC4COC(c5ccc(cc5[Cl])[Cl])(CN1CCNC1)O4)CC2)=O

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D00351

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C26H28N4O4Cl2 531.440 0 0
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
5 2 -0.2764 -8.5240
LOGS LOGP    
-4.7911 3.7193    

Links to the same SMILES compounds

LIGANDBOX PDB_KKK PDB_KLN PDB_KTN


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