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ASINEX-ZINC05000165

 MMsINC code: MMs00429172
Type: Neutral
Formula: C19H19ClFN3O3
SMILES:   Clc1cccc(F)c1CNC(=O)C1N(CC(O)C1)C(=O)Nc1ccccc1
InChI:   InChI=1/C19H19ClFN3O3/c20-15-7-4-8-16(21)14(15)10-22-18(26)17-9-13(25)11-24(17)19(27)23-12-5-2-1-3-6-12/h1-8,13,17,25H,9-11H2,(H,22,26)(H,23,27)/t13-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.83 g/mol  logS: -4.44001  SlogP: 3.029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522343  Sterimol/B1: 2.39649  Sterimol/B2: 3.25625  Sterimol/B3: 4.1019
  Sterimol/B4: 9.91393  Sterimol/L: 17.6439 
 
 Surface and Volume Properties
  Accessible surface: 640.289  Positive charged surface: 364.716  Negative charged surface: 275.574  Volume: 344
  Hydrophobic surface: 530.31  Hydrophilic surface: 109.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.