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


CHEMBRIDGE-ZINC04826966

 MMsINC code: MMs00794172
Type: Neutral
Formula: C22H20N4O3
SMILES:   o1cccc1C(=O)n1nc(nc1NCc1ccc(OC)cc1)-c1ccc(cc1)C
InChI:   InChI=1/C22H20N4O3/c1-15-5-9-17(10-6-15)20-24-22(23-14-16-7-11-18(28-2)12-8-16)26(25-20)21(27)19-4-3-13-29-19/h3-13H,14H2,1-2H3,(H,23,24,25)

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)=99.7756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -7.16023  SlogP: 4.42212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310361  Sterimol/B1: 2.45898  Sterimol/B2: 3.14279  Sterimol/B3: 4.20446
  Sterimol/B4: 11.6693  Sterimol/L: 20.1508 
 
 Surface and Volume Properties
  Accessible surface: 701.793  Positive charged surface: 426.476  Negative charged surface: 275.318  Volume: 370
  Hydrophobic surface: 612.408  Hydrophilic surface: 89.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.