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ENAMINE-ZINC03462146

 MMsINC code: MMs01457755
Type: Neutral
Formula: C22H26N2O4
SMILES:   O(C(=O)C(NC(=O)c1ccccc1)Cc1ccccc1)CC(=O)NC(C)(C)C
InChI:   InChI=1/C22H26N2O4/c1-22(2,3)24-19(25)15-28-21(27)18(14-16-10-6-4-7-11-16)23-20(26)17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H,23,26)(H,24,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -4.92275  SlogP: 2.48557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384055  Sterimol/B1: 2.23709  Sterimol/B2: 4.93149  Sterimol/B3: 5.9704
  Sterimol/B4: 5.99615  Sterimol/L: 19.2039 
 
 Surface and Volume Properties
  Accessible surface: 677.299  Positive charged surface: 422.516  Negative charged surface: 254.783  Volume: 382
  Hydrophobic surface: 536.925  Hydrophilic surface: 140.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.