Drug Information

Drug ID:  NPD4429
Drug Name:  SKF-96067
Molecular Formula:  C21H22N2O2
Canonical SMILES:  CCCC(=O)c1cnc2c(c1Nc1ccccc1C)cccc2OC
Standard InCHI:  InChI=1S/C21H22N2O2/c1-4-8-18(24)16-13-22-21-15(10-7-12-19(21)25-3)20(16)23-17-11-6-5-9-14(17)2/h5-7,9-13H,4,8H2,1-3H3,(H,22,23)
Standard InCHIKey:  MAVJDLHBPIXVJL-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4429

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

Drug Structure

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External Identifiers

TTD   DIB000139
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  334.17
ALogP  -0.2959
MLogP  3.33
XLogP  5.141
HDA  3
HBD  1
Rotatable Bonds  9
TPSA  51.22
RO5 Violation  1