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CHEMBRIDGE-ZINC01151853

 MMsINC code: MMs00672763
Type: Neutral
Formula: C21H20N4O2
SMILES:   O(C)c1ccc(-c2n[nH]c(C)c2-c2cn(nc2)-c2ccccc2)c(O)c1C
InChI:   InChI=1/C21H20N4O2/c1-13-18(27-3)10-9-17(21(13)26)20-19(14(2)23-24-20)15-11-22-25(12-15)16-7-5-4-6-8-16/h4-12,26H,1-3H3,(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.417 g/mol  logS: -4.95868  SlogP: 4.26044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828111  Sterimol/B1: 3.05473  Sterimol/B2: 4.35735  Sterimol/B3: 5.73808
  Sterimol/B4: 7.27443  Sterimol/L: 16.1928 
 
 Surface and Volume Properties
  Accessible surface: 633.379  Positive charged surface: 412.043  Negative charged surface: 219.7  Volume: 352.125
  Hydrophobic surface: 517.36  Hydrophilic surface: 116.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.