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NCID-ZINC01597620

 MMsINC code: MMs02251469
Type: Neutral
Formula: C20H22N2O4
SMILES:   O1CC(OCC1CNC(=O)c1ccccc1)CNC(=O)c1ccccc1
InChI:   InChI=1/C20H22N2O4/c23-19(15-7-3-1-4-8-15)21-11-17-13-26-18(14-25-17)12-22-20(24)16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,21,23)(H,22,24)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.406 g/mol  logS: -3.9056  SlogP: 1.6304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449815  Sterimol/B1: 3.22996  Sterimol/B2: 3.69176  Sterimol/B3: 4.07503
  Sterimol/B4: 5.80024  Sterimol/L: 20.9766 
 
 Surface and Volume Properties
  Accessible surface: 650.088  Positive charged surface: 400.702  Negative charged surface: 249.387  Volume: 341.5
  Hydrophobic surface: 550.218  Hydrophilic surface: 99.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.