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ENAMINE-ZINC03593684

 MMsINC code: MMs01519500
Type: Neutral
Formula: C21H20ClN3O3
SMILES:   Clc1ccccc1C1(NC(=O)N(CC(=O)N2c3c(CC2C)cccc3)C1=O)C
InChI:   InChI=1/C21H20ClN3O3/c1-13-11-14-7-3-6-10-17(14)25(13)18(26)12-24-19(27)21(2,23-20(24)28)15-8-4-5-9-16(15)22/h3-10,13H,11-12H2,1-2H3,(H,23,28)/t13-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.862 g/mol  logS: -5.26541  SlogP: 3.39627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864754  Sterimol/B1: 2.48172  Sterimol/B2: 4.33905  Sterimol/B3: 4.8269
  Sterimol/B4: 7.84721  Sterimol/L: 15.7618 
 
 Surface and Volume Properties
  Accessible surface: 617.071  Positive charged surface: 338.933  Negative charged surface: 278.139  Volume: 358.375
  Hydrophobic surface: 485.244  Hydrophilic surface: 131.827
 
 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.