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ENAMINE-ZINC02632898

 MMsINC code: MMs01263500
Type: Neutral
Formula: C22H22ClN3O3
SMILES:   Clc1cc(ccc1)C1(NC(=O)N(CC(=O)N2c3c(CC2C)cccc3)C1=O)CC
InChI:   InChI=1/C22H22ClN3O3/c1-3-22(16-8-6-9-17(23)12-16)20(28)25(21(29)24-22)13-19(27)26-14(2)11-15-7-4-5-10-18(15)26/h4-10,12,14H,3,11,13H2,1-2H3,(H,24,29)/t14-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.889 g/mol  logS: -5.46718  SlogP: 3.78637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751959  Sterimol/B1: 2.31665  Sterimol/B2: 4.49881  Sterimol/B3: 4.54047
  Sterimol/B4: 8.82611  Sterimol/L: 16.8014 
 
 Surface and Volume Properties
  Accessible surface: 650.899  Positive charged surface: 342.898  Negative charged surface: 308.001  Volume: 379.125
  Hydrophobic surface: 518.742  Hydrophilic surface: 132.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.