LigandBoxID:D06665

NAME:Vernakalant hydrochloride
SMILES: COc2ccc(cc2OC)CCOC3CCCCC3N1CCC(C1)O

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D06665

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C20H32NO4 350.479 1 2
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
4 4 -3.9877 -10.7619
LOGS LOGP    
-3.4435 2.7601    

Links to the same SMILES compounds

ZINC ZINC22010910
PUBCHEM 11175511 11188321 11188322 11268116 11291023
11314082 11338149 11338150 11349672 11405385 11439501
11463300 11473540 11501907 11501908 11516584 11516585
11581820 11581821 11639642 11639643 11681809 11689599
11689600 11703033 11773573 25191012 25221802 25221805
25221913 29943379 46830998 46831293 46831294 46831295
46831296 46831297 46831600 46832152 46832417 46832418
46832420 46832702 56839727 56839728 57614606 57614607
57614623 58648730 58703469 58749049 58856251 58856252
59004688 59264926 59264933 59264937 59264938 59264940
59264942 59264943 59264947 59264952 59264957 59264959
59264960 59264966 59264968 59264973 59324207 59432640
59432674 59432677 59432694 59432720 59432744 59432754
59432775 59679729 59679744 9930048 9930049 9952115
9952116


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