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CHEMBRIDGE-ZINC01185377

 MMsINC code: MMs00683410
Type: Neutral
Formula: C22H20N4O3
SMILES:   O(C)c1cc(cc(OC)c1)C(=O)Nc1cc2nn(nc2cc1C)-c1ccccc1
InChI:   InChI=1/C22H20N4O3/c1-14-9-20-21(25-26(24-20)16-7-5-4-6-8-16)13-19(14)23-22(27)15-10-17(28-2)12-18(11-15)29-3/h4-13H,1-3H3,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -5.10575  SlogP: 3.99842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111159  Sterimol/B1: 2.13618  Sterimol/B2: 2.20837  Sterimol/B3: 3.64664
  Sterimol/B4: 9.054  Sterimol/L: 20.2976 
 
 Surface and Volume Properties
  Accessible surface: 676.952  Positive charged surface: 422.234  Negative charged surface: 254.718  Volume: 365.625
  Hydrophobic surface: 581.049  Hydrophilic surface: 95.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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
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Ions/Tautomers related molecules: no related molecules available.