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COMGENEX-ZINC04754147

 MMsINC code: MMs01157982
Type: Neutral
Formula: C22H21FN4O2
SMILES:   Fc1cc(ccc1)CC=1NC(=O)C2=C(N=1)CCN(C2)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C22H21FN4O2/c1-14-5-7-17(8-6-14)24-22(29)27-10-9-19-18(13-27)21(28)26-20(25-19)12-15-3-2-4-16(23)11-15/h2-8,11H,9-10,12-13H2,1H3,(H,24,29)(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.434 g/mol  logS: -5.33568  SlogP: 3.39679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052699  Sterimol/B1: 3.33348  Sterimol/B2: 3.92274  Sterimol/B3: 5.14575
  Sterimol/B4: 6.30705  Sterimol/L: 19.3421 
 
 Surface and Volume Properties
  Accessible surface: 662.618  Positive charged surface: 417.843  Negative charged surface: 244.775  Volume: 362.375
  Hydrophobic surface: 550.562  Hydrophilic surface: 112.056
 
 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.