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ENAMINE-ZINC03332764

 MMsINC code: MMs01377795
Type: Neutral
Formula: C20H20ClF3N2O
SMILES:   Clc1cc(C(F)(F)F)c(NC(=O)C(NC2CCCC2)c2ccccc2)cc1
InChI:   InChI=1/C20H20ClF3N2O/c21-14-10-11-17(16(12-14)20(22,23)24)26-19(27)18(13-6-2-1-3-7-13)25-15-8-4-5-9-15/h1-3,6-7,10-12,15,18,25H,4-5,8-9H2,(H,26,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.84 g/mol  logS: -5.86857  SlogP: 5.9778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216515  Sterimol/B1: 2.56146  Sterimol/B2: 4.31247  Sterimol/B3: 4.42592
  Sterimol/B4: 10.4464  Sterimol/L: 15.445 
 
 Surface and Volume Properties
  Accessible surface: 631.527  Positive charged surface: 309.705  Negative charged surface: 321.822  Volume: 351.625
  Hydrophobic surface: 523.63  Hydrophilic surface: 107.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.