Drug Information

Drug ID:  NPD2693
Drug Name:  
Molecular Formula:  C17H32N4O7
Canonical SMILES:  CC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O
Standard InCHI:  InChI=1S/C17H32N4O7/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28)/p-3
Standard InCHIKey:  IQUHNCOJRJBMSU-UHFFFAOYSA-K
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2693

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 0.6316 NPC295832
Remote Similarity 0.6316 NPC198398
Remote Similarity 0.6316 NPC27359
Remote Similarity 0.617 NPC59650
Remote Similarity 0.6102 NPC325180
Remote Similarity 0.6102 NPC35816
Remote Similarity 0.6029 NPC10716
Remote Similarity 0.6 NPC1591
Remote Similarity 0.5957 NPC325909
Remote Similarity 0.5942 NPC212866
Remote Similarity 0.5942 NPC29598
Remote Similarity 0.5882 NPC216443
Remote Similarity 0.5821 NPC160661
Remote Similarity 0.5821 NPC472609
Remote Similarity 0.5789 NPC81384
Remote Similarity 0.5694 NPC55274
Remote Similarity 0.5692 NPC177191
Remote Similarity 0.5616 NPC263281
Remote Similarity 0.5616 NPC178919
Remote Similarity 0.5614 NPC195448

Drug Structure

External Identifiers

TTD   DIB012019
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  401.20
ALogP  -3.6604
MLogP  2.12
XLogP  -4.134
HDA  11
HBD  1
Rotatable Bonds  13
TPSA  153.58
RO5 Violation  1