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COMGENEX-ZINC06801297

 MMsINC code: MMs01210636
Type: Neutral
Formula: C26H29FN2O
SMILES:   Fc1cc(ccc1)Cn1c2c(CCCC2)c(C)c1C(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C26H29FN2O/c1-17(2)20-11-13-22(14-12-20)28-26(30)25-18(3)23-9-4-5-10-24(23)29(25)16-19-7-6-8-21(27)15-19/h6-8,11-15,17H,4-5,9-10,16H2,1-3H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.529 g/mol  logS: -6.66154  SlogP: 6.50476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693722  Sterimol/B1: 2.20934  Sterimol/B2: 2.3319  Sterimol/B3: 5.30084
  Sterimol/B4: 9.90942  Sterimol/L: 17.8365 
 
 Surface and Volume Properties
  Accessible surface: 693.708  Positive charged surface: 443.331  Negative charged surface: 250.377  Volume: 410.25
  Hydrophobic surface: 610.344  Hydrophilic surface: 83.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.