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PUBCHEM-ZINC02868995

 MMsINC code: MMs02947887
Type: Neutral
Formula: C22H20ClN3O2
SMILES:   Clc1cc(NC(=O)Nc2ccccc2C(=O)NC(C)c2ccccc2)ccc1
InChI:   InChI=1/C22H20ClN3O2/c1-15(16-8-3-2-4-9-16)24-21(27)19-12-5-6-13-20(19)26-22(28)25-18-11-7-10-17(23)14-18/h2-15H,1H3,(H,24,27)(H2,25,26,28)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.874 g/mol  logS: -6.22758  SlogP: 5.5705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472511  Sterimol/B1: 2.72737  Sterimol/B2: 2.79472  Sterimol/B3: 5.12729
  Sterimol/B4: 7.96943  Sterimol/L: 19.8678 
 
 Surface and Volume Properties
  Accessible surface: 675.378  Positive charged surface: 351.416  Negative charged surface: 323.962  Volume: 370.5
  Hydrophobic surface: 582.95  Hydrophilic surface: 92.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.