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COMGENEX-ZINC04765701

 MMsINC code: MMs01159193
Type: Neutral
Formula: C24H20FN3O2
SMILES:   Fc1ccc(-n2nc(cc2C(=O)Nc2ccc(cc2)C)-c2cc(OC)ccc2)cc1
InChI:   InChI=1/C24H20FN3O2/c1-16-6-10-19(11-7-16)26-24(29)23-15-22(17-4-3-5-21(14-17)30-2)27-28(23)20-12-8-18(25)9-13-20/h3-15H,1-2H3,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.441 g/mol  logS: -6.87616  SlogP: 5.24772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216159  Sterimol/B1: 3.09924  Sterimol/B2: 3.14859  Sterimol/B3: 3.53875
  Sterimol/B4: 9.72771  Sterimol/L: 20.2023 
 
 Surface and Volume Properties
  Accessible surface: 695.271  Positive charged surface: 398.242  Negative charged surface: 297.029  Volume: 379.625
  Hydrophobic surface: 636.897  Hydrophilic surface: 58.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.