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CHEMDIV-ZINC03011807

 MMsINC code: MMs00901978
Type: Neutral
Formula: C22H21F3N4O
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccc(cc1)C)C(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C22H21F3N4O/c1-13-6-8-15(9-7-13)17-11-19(22(23,24)25)29-20(27-17)12-18(28-29)21(30)26-16-5-3-4-14(2)10-16/h3-10,12,17,19,27H,11H2,1-2H3,(H,26,30)/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.431 g/mol  logS: -6.0949  SlogP: 6.02344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294906  Sterimol/B1: 2.99074  Sterimol/B2: 3.54276  Sterimol/B3: 3.75807
  Sterimol/B4: 7.26955  Sterimol/L: 20.9526 
 
 Surface and Volume Properties
  Accessible surface: 684.729  Positive charged surface: 365.809  Negative charged surface: 318.92  Volume: 370.75
  Hydrophobic surface: 517.809  Hydrophilic surface: 166.92
 
 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.