Drug Information

Drug ID:  NPD2275
Drug Name:  Decamethonium
Molecular Formula:  C16H38N2
Canonical SMILES:  C[N+](CCCCCCCCCC[N+](C)(C)C)(C)C
Standard InCHI:  InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
Standard InCHIKey:  MTCUAOILFDZKCO-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD2275

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Intermediate Similarity 0.7778 NPC326791
Intermediate Similarity 0.7647 NPC323644
Intermediate Similarity 0.7297 NPC473035
Intermediate Similarity 0.7105 NPC471440
Intermediate Similarity 0.7105 NPC471575
Remote Similarity 0.6842 NPC166030
Remote Similarity 0.6757 NPC74599
Remote Similarity 0.675 NPC15231
Remote Similarity 0.6667 NPC313882
Remote Similarity 0.625 NPC167301
Remote Similarity 0.6111 NPC320889
Remote Similarity 0.6061 NPC256060
Remote Similarity 0.6 NPC258096
Remote Similarity 0.5957 NPC201713
Remote Similarity 0.5952 NPC141914
Remote Similarity 0.5862 NPC26229
Remote Similarity 0.5862 NPC154477
Remote Similarity 0.5862 NPC77249
Remote Similarity 0.5862 NPC26974
Remote Similarity 0.5862 NPC239406
Remote Similarity 0.5758 NPC287807
Remote Similarity 0.5745 NPC153803
Remote Similarity 0.5714 NPC270175
Remote Similarity 0.5714 NPC152949

Drug Structure

External Identifiers

TTD   DAP000378
DrugBank   DB01245
ChEMBL   CHEMBL1190
IUPHAR/BPS  
PharmaGKB   PA164747980
KEGG Drug  
PubChem CID   2968
ChEBI   41934
CAS Number  156-74-1

Drug Properties

Molecular Weight  258.30
ALogP  -4.5548
MLogP  3
XLogP  3.242
HDA  0
HBD  0
Rotatable Bonds  17
TPSA  0
RO5 Violation  1