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COMGENEX-ZINC06772986

 MMsINC code: MMs01204850
Type: Neutral
Formula: C22H22F3N3O2
SMILES:   FC(F)(F)c1cc(ccc1)-c1nc(on1)C(NC(=O)CC(C)C)Cc1ccccc1
InChI:   InChI=1/C22H22F3N3O2/c1-14(2)11-19(29)26-18(12-15-7-4-3-5-8-15)21-27-20(28-30-21)16-9-6-10-17(13-16)22(23,24)25/h3-10,13-14,18H,11-12H2,1-2H3,(H,26,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.431 g/mol  logS: -7.45535  SlogP: 5.60847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554681  Sterimol/B1: 3.8845  Sterimol/B2: 3.98851  Sterimol/B3: 4.7894
  Sterimol/B4: 6.45266  Sterimol/L: 18.5181 
 
 Surface and Volume Properties
  Accessible surface: 659.232  Positive charged surface: 344.602  Negative charged surface: 314.631  Volume: 374.875
  Hydrophobic surface: 454.58  Hydrophilic surface: 204.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.