LigandBoxID:D02356

NAME:Verapamil
SMILES: N#CC(c2ccc(c(c2)OC)OC)(C(C)C)CCCN(CCc1ccc(c(c1)OC)OC)C

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D02356

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C27H39N2O4 455.619 1 1
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
5 2 -3.9407 -11.0178
LOGS LOGP    
-5.2029 3.5009    

Links to the same SMILES compounds

LIGANDBOX C07188 D00619 HTS1610-00036352 HTS1610-00036353 HTS1610-00036354
HTS1610-00036355 HTS1610-00047438 HTS1610-00047439 KSH2016-01633133
CHEMBL CHEMBL1280 CHEMBL140591 CHEMBL143836 CHEMBL1707604 CHEMBL197
CHEMBL1994739 CHEMBL342314 CHEMBL36148 CHEMBL483787 CHEMBL486033 CHEMBL570489
CHEMBL6966
ZINC ZINC03812888 ZINC03871832
PUBCHEM 10072830 10366815 10366961 10863369 10917418
11331806 11993706 12249889 16220090 16639402 170014
19760873 20187121 21881277 23581799 24847846 24983545
25032656 25032657 25032733 25032734 25032735 25032736
25032817 25032818 25032819 25032820 25032906 25032907
25032908 25032909 2520 3751958 44363335 44363378
44363481 44560299 45040683 45114214 45359132 45359133
46783238 46843068 46843069 46843070 46843071 46843129
46843130 46843131 46843132 46843202 46843203 46843204
46843274 46843275 46843276 46843277 46843352 46843353
46843354 46843355 46843426 46843427 46843428 46843429
46843501 46843502 46843503 46843584 46843585 46843586
46843587 46843664 46843665 46843666 46843667 46843668
46843669 46843734 46843735 46843736 46843737 46843738
46843739 46843740 46843801 46843802 46843803 46843804
46843867 46843868 46843869 46843870 46843871 46843935
46843936 46843937 46843938 46843999 46844000 46844001
46844002 46844058 46844059 46844060 46844061 46844114
46844115 46844116 46844117 492231 5312288 59378504
59378505 59378506 59378508 60150170 62969 657390
65808 7048574 7059496 92305 9811227 9831234
9832111 9832235 9832612 9833508 9850067 9854155
9875478 9876124 9897510 9918129 9919159 9962818
9962819 9962888


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