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


COMGENEX-ZINC04158096

 MMsINC code: MMs01129880
Type: Neutral
Formula: C22H26ClN3O2
SMILES:   ClC=1C=Cc2n(C=1)c(NC(CC(C)(C)C)(C)C)c(n2)-c1cc2OCOc2cc1
InChI:   InChI=1/C22H26ClN3O2/c1-21(2,3)12-22(4,5)25-20-19(24-18-9-7-15(23)11-26(18)20)14-6-8-16-17(10-14)28-13-27-16/h6-11,25H,12-13H2,1-5H3

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)=389.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.922 g/mol  logS: -6.63361  SlogP: 6.0784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117827  Sterimol/B1: 2.96415  Sterimol/B2: 3.88123  Sterimol/B3: 4.48524
  Sterimol/B4: 9.223  Sterimol/L: 16.4876 
 
 Surface and Volume Properties
  Accessible surface: 603.201  Positive charged surface: 353.218  Negative charged surface: 249.983  Volume: 372.375
  Hydrophobic surface: 471.278  Hydrophilic surface: 131.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.