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COMGENEX-ZINC06705023

 MMsINC code: MMs01189149
Type: Neutral
Formula: C26H24F2N2O
SMILES:   Fc1ccc(cc1)C(CC(=O)NCc1ccc(F)cc1)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C26H24F2N2O/c1-2-30-17-24(22-5-3-4-6-25(22)30)23(19-9-13-21(28)14-10-19)15-26(31)29-16-18-7-11-20(27)12-8-18/h3-14,17,23H,2,15-16H2,1H3,(H,29,31)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.487 g/mol  logS: -5.98584  SlogP: 6.3106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156328  Sterimol/B1: 2.42231  Sterimol/B2: 5.23518  Sterimol/B3: 6.82908
  Sterimol/B4: 7.3384  Sterimol/L: 17.7108 
 
 Surface and Volume Properties
  Accessible surface: 707.306  Positive charged surface: 404.171  Negative charged surface: 299.409  Volume: 406.5
  Hydrophobic surface: 640.936  Hydrophilic surface: 66.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.