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KEYORGANICS-ZINC01385885

 MMsINC code: MMs02096253
Type: Neutral
Formula: C22H17Cl2N3O
SMILES:   Clc1cc(ccc1Cl)C(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H17Cl2N3O/c23-16-11-10-15(13-17(16)24)22(28)27-20(12-14-6-2-1-3-7-14)21-25-18-8-4-5-9-19(18)26-21/h1-11,13,20H,12H2,(H,25,26)(H,27,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.304 g/mol  logS: -6.84838  SlogP: 5.67897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457327  Sterimol/B1: 2.98374  Sterimol/B2: 3.09974  Sterimol/B3: 3.35665
  Sterimol/B4: 10.4941  Sterimol/L: 16.0849 
 
 Surface and Volume Properties
  Accessible surface: 641.403  Positive charged surface: 302.872  Negative charged surface: 338.531  Volume: 368.125
  Hydrophobic surface: 591.932  Hydrophilic surface: 49.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.