LigandBoxID:D00787

SMILES: C1CCN(CCC(c3ccccc3)(C2CCCCC2)O)CC1

2D 3D

select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D00787

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C20H32NO 302.482 1 2
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
1 1 -3.8306 -12.4676
LOGS LOGP    
-4.9359 5.2798    

Links to the same SMILES compounds

LIGANDBOX C07171 D08638 HTS1306-00105555
CHEMBL CHEMBL1092 CHEMBL1356870 CHEMBL1490
ZINC ZINC00968273 ZINC00968274
PUBCHEM 187771 20056866 207842 207843 207844
207845 21127105 23624210 44302878 50987091 517300
5572 657317 66007 6973657 6973658


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