logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC03688276

 MMsINC code: MMs03042628
Type: Neutral
Formula: C22H26N2O2
SMILES:   O1CCOc2c1cc(cc2)-c1[nH]c2c(c1CCCCN)c(cc(c2)C)C
InChI:   InChI=1/C22H26N2O2/c1-14-11-15(2)21-17(5-3-4-8-23)22(24-18(21)12-14)16-6-7-19-20(13-16)26-10-9-25-19/h6-7,11-13,24H,3-5,8-10,23H2,1-2H3

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=81.8755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -5.39733  SlogP: 4.50431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807564  Sterimol/B1: 2.25756  Sterimol/B2: 2.6971  Sterimol/B3: 4.68403
  Sterimol/B4: 11.0421  Sterimol/L: 16.7558 
 
 Surface and Volume Properties
  Accessible surface: 632.116  Positive charged surface: 454.753  Negative charged surface: 172.791  Volume: 357.625
  Hydrophobic surface: 523.042  Hydrophilic surface: 109.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03042629
PUBCHEM-ZINC03688276