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


PUBCHEM-ZINC03148277

 MMsINC code: MMs03001424
Type: Neutral
Formula: C20H16INO
SMILES:   Ic1cc(cc(\C=N\c2c3c4c(CCc4ccc3)cc2)c1O)C
InChI:   InChI=1/C20H16INO/c1-12-9-15(20(23)17(21)10-12)11-22-18-8-7-14-6-5-13-3-2-4-16(18)19(13)14/h2-4,7-11,23H,5-6H2,1H3/b22-11+

Download   format file 
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)=100.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.258 g/mol  logS: -7.13679  SlogP: 5.30756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046681  Sterimol/B1: 2.51186  Sterimol/B2: 3.36936  Sterimol/B3: 5.1676
  Sterimol/B4: 6.899  Sterimol/L: 16.3979 
 
 Surface and Volume Properties
  Accessible surface: 582.533  Positive charged surface: 310.526  Negative charged surface: 262.333  Volume: 324.375
  Hydrophobic surface: 545.527  Hydrophilic surface: 37.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.