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ENAMINE-ZINC04890526

 MMsINC code: MMs01562074
Type: Neutral
Formula: C20H26N2O4
SMILES:   O=C1N(CCC1)c1ccc(cc1)C(OCC(=O)NC1CCCCC1C)=O
InChI:   InChI=1/C20H26N2O4/c1-14-5-2-3-6-17(14)21-18(23)13-26-20(25)15-8-10-16(11-9-15)22-12-4-7-19(22)24/h8-11,14,17H,2-7,12-13H2,1H3,(H,21,23)/t14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.438 g/mol  logS: -3.94072  SlogP: 2.6651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405095  Sterimol/B1: 2.21529  Sterimol/B2: 4.09114  Sterimol/B3: 4.46686
  Sterimol/B4: 6.60489  Sterimol/L: 20.0672 
 
 Surface and Volume Properties
  Accessible surface: 645.562  Positive charged surface: 443.938  Negative charged surface: 201.624  Volume: 350.5
  Hydrophobic surface: 517.766  Hydrophilic surface: 127.796
 
 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.