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COMGENEX-ZINC06776219

 MMsINC code: MMs01208431
Type: Neutral
Formula: C20H21FN4O2
SMILES:   Fc1ccc(cc1)-c1nc(OC)nn1-c1ccc(NC(=O)CC(C)C)cc1
InChI:   InChI=1/C20H21FN4O2/c1-13(2)12-18(26)22-16-8-10-17(11-9-16)25-19(23-20(24-25)27-3)14-4-6-15(21)7-5-14/h4-11,13H,12H2,1-3H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.412 g/mol  logS: -6.77567  SlogP: 4.0666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494742  Sterimol/B1: 2.35863  Sterimol/B2: 5.34148  Sterimol/B3: 5.46257
  Sterimol/B4: 6.40424  Sterimol/L: 18.538 
 
 Surface and Volume Properties
  Accessible surface: 648.385  Positive charged surface: 419.16  Negative charged surface: 229.225  Volume: 349.75
  Hydrophobic surface: 523.259  Hydrophilic surface: 125.126
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.