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


CHEMBRIDGE-ZINC02822824

MMsINC code: MMs00719509

Type: Neutral
Formula: C22H25NO2
SMILES:   O(CCCCOc1c2nc(ccc2ccc1)C)c1c(cccc1C)C
InChI:   InChI=1/C22H25NO2/c1-16-8-6-9-17(2)22(16)25-15-5-4-14-24-20-11-7-10-19-13-12-18(3)23-21(19)20/h6-13H,4-5,14-15H2,1-3H3

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)=97.3876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.447 g/mol  logS: -4.90639  SlogP: 5.39806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653781  Sterimol/B1: 2.24389  Sterimol/B2: 5.20708  Sterimol/B3: 5.63571
  Sterimol/B4: 7.2606  Sterimol/L: 19.4293 
 
 Surface and Volume Properties
  Accessible surface: 661.727  Positive charged surface: 422.579  Negative charged surface: 233.896  Volume: 353.375
  Hydrophobic surface: 637.601  Hydrophilic surface: 24.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.