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COMGENEX-ZINC04719928

 MMsINC code: MMs01155194
Type: Neutral
Formula: C23H23FN4O2
SMILES:   Fc1cc(ccc1)CC=1NC(=O)C2=C(N=1)CCN(C2)C(=O)Nc1cccc(C)c1C
InChI:   InChI=1/C23H23FN4O2/c1-14-5-3-8-19(15(14)2)26-23(30)28-10-9-20-18(13-28)22(29)27-21(25-20)12-16-6-4-7-17(24)11-16/h3-8,11H,9-10,12-13H2,1-2H3,(H,26,30)(H,25,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.461 g/mol  logS: -5.49615  SlogP: 3.70521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521977  Sterimol/B1: 3.53996  Sterimol/B2: 4.40807  Sterimol/B3: 4.89025
  Sterimol/B4: 5.72209  Sterimol/L: 18.9657 
 
 Surface and Volume Properties
  Accessible surface: 673.127  Positive charged surface: 423.672  Negative charged surface: 249.455  Volume: 378.625
  Hydrophobic surface: 566.546  Hydrophilic surface: 106.581
 
 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.