Drug Information

Drug ID:  NPD5379
Drug Name:  
Molecular Formula:  C22H44N2
Canonical SMILES:  CCCC1(CCC)CCC2(CC1)CCN(C2)CCCN(CC)CC
Standard InCHI:  InChI=1S/C22H44N2/c1-5-10-21(11-6-2)12-14-22(15-13-21)16-19-24(20-22)18-9-17-23(7-3)8-4/h5-20H2,1-4H3
Standard InCHIKey:  SERHTTSLBVGRBY-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD5379

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 0.7647 NPC201713
Remote Similarity 0.678 NPC21781
Remote Similarity 0.6667 NPC471575
Remote Similarity 0.6667 NPC471440
Remote Similarity 0.64 NPC15231
Remote Similarity 0.6349 NPC53276
Remote Similarity 0.625 NPC469970
Remote Similarity 0.6182 NPC153803
Remote Similarity 0.6122 NPC326791
Remote Similarity 0.6122 NPC166030
Remote Similarity 0.6056 NPC7214
Remote Similarity 0.6034 NPC472828
Remote Similarity 0.6029 NPC473442
Remote Similarity 0.6029 NPC120167
Remote Similarity 0.597 NPC271640
Remote Similarity 0.5882 NPC245223
Remote Similarity 0.5882 NPC124384
Remote Similarity 0.5862 NPC151004
Remote Similarity 0.5862 NPC228980
Remote Similarity 0.5862 NPC243635
Remote Similarity 0.58 NPC473035
Remote Similarity 0.5714 NPC265789
Remote Similarity 0.5714 NPC21773
Remote Similarity 0.5658 NPC152039
Remote Similarity 0.5658 NPC474122
Remote Similarity 0.5658 NPC118329
Remote Similarity 0.5616 NPC25110

Drug Structure

External Identifiers

TTD   DCL000707
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   129869
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  336.35
ALogP  -0.0928
MLogP  3.66
XLogP  7.075
HDA  2
HBD  0
Rotatable Bonds  14
TPSA  6.48
RO5 Violation  1