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CHEMDIV-ZINC01576660

 MMsINC code: MMs00867367
Type: Neutral
Formula: C20H22N2O4
SMILES:   OC(=O)C(NC(=O)C(NC(=O)C)Cc1ccccc1)Cc1ccccc1
InChI:   InChI=1/C20H22N2O4/c1-14(23)21-17(12-15-8-4-2-5-9-15)19(24)22-18(20(25)26)13-16-10-6-3-7-11-16/h2-11,17-18H,12-13H2,1H3,(H,21,23)(H,22,24)(H,25,26)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.406 g/mol  logS: -3.59762  SlogP: 1.54584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218938  Sterimol/B1: 2.34624  Sterimol/B2: 2.62622  Sterimol/B3: 7.17066
  Sterimol/B4: 7.5405  Sterimol/L: 15.0044 
 
 Surface and Volume Properties
  Accessible surface: 620.304  Positive charged surface: 357.572  Negative charged surface: 262.731  Volume: 344.875
  Hydrophobic surface: 482.094  Hydrophilic surface: 138.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00867368
CHEMDIV-ZINC01576660