LigandBoxID:D08639

NAME:Trimebutine;Trimebutina
SMILES: COc2cc(C(OCC(c1ccccc1)(N(C)C)CC)=O)cc(c2OC)OC

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D08639

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C22H30NO5 388.484 1 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
5 1 -4.0727 -11.3208
LOGS LOGP    
-3.6024 3.1576    

Links to the same SMILES compounds

LIGANDBOX D01500 HTS1610-00124067 HTS1610-00124068 HTS1610-00124069 HTS1610-00124070
KSH2016-00026993
CHEMBL CHEMBL1325297 CHEMBL190044
ZINC ZINC00608117 ZINC03831578
PUBCHEM 13248159 13248160 15950677 23628276 23654418
23654420 23654499 25114307 25273639 40467256 44247580
46783189 51066575 5282423 53400619 5388977 54705053
5573 59013120 6434155 657267 9807851 9810953


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