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


CHEMBRIDGE-ZINC04810986

 MMsINC code: MMs00789509
Type: Neutral
Formula: C21H18N4O3
SMILES:   o1cccc1-c1nc(n(n1)C(=O)c1ccccc1OC)NCc1ccccc1
InChI:   InChI=1/C21H18N4O3/c1-27-17-11-6-5-10-16(17)20(26)25-21(22-14-15-8-3-2-4-9-15)23-19(24-25)18-12-7-13-28-18/h2-13H,14H2,1H3,(H,22,23,24)

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)=122.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.4 g/mol  logS: -6.50219  SlogP: 4.1137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432531  Sterimol/B1: 1.969  Sterimol/B2: 3.57403  Sterimol/B3: 3.66688
  Sterimol/B4: 13.6545  Sterimol/L: 15.9605 
 
 Surface and Volume Properties
  Accessible surface: 664.955  Positive charged surface: 393.298  Negative charged surface: 271.657  Volume: 352
  Hydrophobic surface: 573.278  Hydrophilic surface: 91.677
 
 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.