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COMGENEX-ZINC06774383

 MMsINC code: MMs01206413
Type: Neutral
Formula: C23H18F2N4O
SMILES:   Fc1cc(ccc1)C(=O)NCCNc1nc(nc2c1cccc2)-c1ccc(F)cc1
InChI:   InChI=1/C23H18F2N4O/c24-17-10-8-15(9-11-17)21-28-20-7-2-1-6-19(20)22(29-21)26-12-13-27-23(30)16-4-3-5-18(25)14-16/h1-11,14H,12-13H2,(H,27,30)(H,26,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.42 g/mol  logS: -7.45823  SlogP: 4.4169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00319121  Sterimol/B1: 2.37414  Sterimol/B2: 2.37709  Sterimol/B3: 2.56231
  Sterimol/B4: 11.9097  Sterimol/L: 18.2017 
 
 Surface and Volume Properties
  Accessible surface: 683.755  Positive charged surface: 346.944  Negative charged surface: 325.741  Volume: 370.875
  Hydrophobic surface: 599.582  Hydrophilic surface: 84.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.