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ASINEX-ZINC02474739

 MMsINC code: MMs00272373
Type: Neutral
Formula: C20H23F3N4O
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccc(cc1)C)C(=O)N1CCCCC1
InChI:   InChI=1/C20H23F3N4O/c1-13-5-7-14(8-6-13)15-11-17(20(21,22)23)27-18(24-15)12-16(25-27)19(28)26-9-3-2-4-10-26/h5-8,12,15,17,24H,2-4,9-11H2,1H3/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.425 g/mol  logS: -4.44528  SlogP: 5.08882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416725  Sterimol/B1: 3.69209  Sterimol/B2: 3.82225  Sterimol/B3: 3.87803
  Sterimol/B4: 6.02933  Sterimol/L: 19.1819 
 
 Surface and Volume Properties
  Accessible surface: 633.785  Positive charged surface: 384.27  Negative charged surface: 249.515  Volume: 352.875
  Hydrophobic surface: 486.906  Hydrophilic surface: 146.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.