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CHEMDIV-ZINC03766585

 MMsINC code: MMs00916804
Type: Neutral
Formula: C22H21F3N4O
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccccc1)C(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C22H21F3N4O/c1-2-14-8-10-16(11-9-14)26-21(30)18-13-20-27-17(15-6-4-3-5-7-15)12-19(22(23,24)25)29(20)28-18/h3-11,13,17,19,27H,2,12H2,1H3,(H,26,30)/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.431 g/mol  logS: -6.1362  SlogP: 5.96897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061777  Sterimol/B1: 2.8351  Sterimol/B2: 4.23189  Sterimol/B3: 5.28853
  Sterimol/B4: 6.41551  Sterimol/L: 19.4479 
 
 Surface and Volume Properties
  Accessible surface: 670.35  Positive charged surface: 363.474  Negative charged surface: 306.876  Volume: 369.375
  Hydrophobic surface: 472.742  Hydrophilic surface: 197.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.