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COMGENEX-ZINC04526607

 MMsINC code: MMs01144866
Type: Neutral
Formula: C20H20FN3O4
SMILES:   Fc1ccc(-n2nc(cc2C(=O)NOCC)-c2ccc(OC)cc2OC)cc1
InChI:   InChI=1/C20H20FN3O4/c1-4-28-23-20(25)18-12-17(16-10-9-15(26-2)11-19(16)27-3)22-24(18)14-7-5-13(21)6-8-14/h5-12H,4H2,1-3H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.395 g/mol  logS: -5.21053  SlogP: 3.3769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221712  Sterimol/B1: 2.57238  Sterimol/B2: 2.88741  Sterimol/B3: 2.9836
  Sterimol/B4: 11.321  Sterimol/L: 17.008 
 
 Surface and Volume Properties
  Accessible surface: 679.28  Positive charged surface: 449.041  Negative charged surface: 230.239  Volume: 355.75
  Hydrophobic surface: 574.582  Hydrophilic surface: 104.698
 
 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.