LigandBoxID:D00199

NAME:Ajmaline;Ajimalin
SMILES: CCC1C(N5C4CC63C(C4C1CC5C6N(c2ccccc32)C)O)O

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D00199

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C20H27N2O2 327.448 1 3
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
2 10 -3.6377 -11.4999
LOGS LOGP    
-1.5794 4.1638    

Links to the same SMILES compounds

LIGANDBOX C06542 C09217 HTS1610-00246874 HTS1610-00246875 HTS1610-00331344
HTS1610-00331345 KSH2016-00021385 KSH2016-00652021 KSH2016-01615925 KSH2016-01617756
CHEMBL CHEMBL1434779 CHEMBL1452040 CHEMBL1460192 CHEMBL1515845 CHEMBL1525248
CHEMBL86872
ZINC ZINC00898188 ZINC08214788 ZINC08220548 ZINC14880007 ZINC14880007
ZINC67911384 ZINC67911384
PUBCHEM 10871103 11099457 11972341 11973058 15559805
15559807 15559810 15970782 15973176 16057835 16394596
16401630 16638133 16667686 16757748 16759284 174235
174236 18397677 197043 198673 198674 20056451
20367 2073 21125204 21126769 21126770 21141100
21155903 21155904 21325005 21724887 22310129 23307241
23307246 23636640 23637020 23760133 23855093 23900105
24883507 24884008 24884009 24884084 24893793 251572
25200287 25200295 25244193 3000261 3032462 3074940
3084353 3084354 3085210 3085211 353515 363273
42621792 428491 441080 44891335 45109782 45266687
51537606 53462958 56841384 56841385 5702138 6100671
6325117 6325415 6419998 6432438 6604460 6604656
9818754


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