Drug Information

Drug ID:  NPD605
Drug Name:  
Molecular Formula:  C11H18N2O2
Canonical SMILES:  CCN1C(=O)CC2(C1=O)CCN(CC2)C
Standard InCHI:  InChI=1S/C11H18N2O2/c1-3-13-9(14)8-11(10(13)15)4-6-12(2)7-5-11/h3-8H2,1-2H3
Standard InCHIKey:  UIHKDOBBVHGTAQ-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD605

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
Remote Similarity 0.6604 NPC234196
Remote Similarity 0.6463 NPC237535
Remote Similarity 0.6 NPC209156
Remote Similarity 0.5811 NPC180401
Remote Similarity 0.5811 NPC290231
Remote Similarity 0.5811 NPC48448
Remote Similarity 0.5811 NPC206241
Remote Similarity 0.5811 NPC68043
Remote Similarity 0.5811 NPC271803
Remote Similarity 0.5811 NPC266383
Remote Similarity 0.5789 NPC266888
Remote Similarity 0.5789 NPC256312
Remote Similarity 0.5789 NPC161774
Remote Similarity 0.5733 NPC214532
Remote Similarity 0.5733 NPC76297
Remote Similarity 0.5733 NPC196007
Remote Similarity 0.5714 NPC327272
Remote Similarity 0.5714 NPC204607
Remote Similarity 0.569 NPC141914
Remote Similarity 0.5676 NPC96272
Remote Similarity 0.5658 NPC29326
Remote Similarity 0.5641 NPC80447

Drug Structure

External Identifiers

TTD   DNC001236
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   87933
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  210.14
ALogP  -0.0907
MLogP  2.23
XLogP  -0.398
HDA  4
HBD  0
Rotatable Bonds  3
TPSA  40.62
RO5 Violation  0