LigandBoxID:D00255

NAME:Carvedilol;Artist;Coreg
SMILES: COc1ccccc1OCCNCC(COc3cccc4nc2ccccc2c43)O

2D 3D

SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D00255

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C24H27N2O4 407.490 1 4
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
4 1 -3.6039 -10.7815
LOGS LOGP    
-4.7944 2.6711    

Links to the same SMILES compounds

LIGANDBOX C06875 D03415 HTS1610-00127325 HTS1610-00127326 KSH2016-00017462
PDB_CVD
CHEMBL CHEMBL1201167 CHEMBL1437006 CHEMBL723
ZINC ZINC01530579 ZINC01530580
PUBCHEM 10027545 10074471 10218508 10253980 10391035
10433256 10435287 10436228 11202916 11203224 11215131
11226948 11261318 11272511 11295034 11317955 11353140
11376043 11376246 11376754 11398340 11419372 11455932
11467087 11513362 11954344 15981506 16128832 16128833
16667700 185394 185395 21916606 21916611 23649704
24991596 24991929 25031957 25207669 25235249 25235251
25235253 25235299 25235939 25235942 2585 36688101
36688102 44537984 45358932 49821293 5331134 56596276
56640732 56843353 57453945 60141870 60142011 60142012
9827459 9870806 9874939 9895248 9935819 9957094
9981311


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