LigandBoxID:D00668

SMILES: CN(CCC(c2ccc(cc2)[Cl])c1ccccn1)C

2D 3D

select 3D conformers:
SDF file MOL2 file

Suppliers' compound IDs

KEGG_DRUG
D00668

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C16H20N2Cl 275.803 1 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
1 1 -4.1296 -12.0502
LOGS LOGP    
-3.6462 1.7388    

Links to the same SMILES compounds

LIGANDBOX C06905 C06946 C07780 C07783 D00665
D07398 D07803 HTS1306-00104866 HTS1306-00115409 HTS1306-02037251
CHEMBL CHEMBL1200927 CHEMBL1201353 CHEMBL1257019 CHEMBL1554789 CHEMBL1659
CHEMBL180454 CHEMBL505
ZINC ZINC00113404 ZINC00113410
PUBCHEM 117468 11857249 15953843 16048658 16667442
16667681 174628 19933771 20039555 20057062 20057063
23653596 24848017 24848018 24848019 24848020 2725
33036 3767528 44144595 44148906 45038670 45038671
45359065 46190947 5281068 5281070 5284366 52912198
53235529 53241515 56599289 56842114 5715230 57414842
57414845 6433151 6441986 6926383 6926384 716121
8231 91813 9807251 9809664 9830004 9830156
9846164


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