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ENAMINE-ZINC03332561

 MMsINC code: MMs01377672
Type: Neutral
Formula: C17H19Cl2N3O3
SMILES:   Clc1cc(Cl)ccc1C(NC(=O)CN1C(=O)C(NC1=O)(C)C1CC1)C
InChI:   InChI=1/C17H19Cl2N3O3/c1-9(12-6-5-11(18)7-13(12)19)20-14(23)8-22-15(24)17(2,10-3-4-10)21-16(22)25/h5-7,9-10H,3-4,8H2,1-2H3,(H,20,23)(H,21,25)/t9-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.263 g/mol  logS: -4.72667  SlogP: 2.9866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759408  Sterimol/B1: 2.58472  Sterimol/B2: 3.20195  Sterimol/B3: 5.48267
  Sterimol/B4: 5.65458  Sterimol/L: 18.6874 
 
 Surface and Volume Properties
  Accessible surface: 614.582  Positive charged surface: 295.963  Negative charged surface: 318.619  Volume: 333.875
  Hydrophobic surface: 425.636  Hydrophilic surface: 188.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.