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ENAMINE-ZINC03243012

 MMsINC code: MMs01325974
Type: Neutral
Formula: C20H24N2O4
SMILES:   O1CCCC1CNC(=O)COC(=O)c1c2c(nc(CC)c1C)cccc2
InChI:   InChI=1/C20H24N2O4/c1-3-16-13(2)19(15-8-4-5-9-17(15)22-16)20(24)26-12-18(23)21-11-14-7-6-10-25-14/h4-5,8-9,14H,3,6-7,10-12H2,1-2H3,(H,21,23)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.422 g/mol  logS: -3.89837  SlogP: 2.55759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473071  Sterimol/B1: 2.29507  Sterimol/B2: 2.40125  Sterimol/B3: 5.53289
  Sterimol/B4: 9.03588  Sterimol/L: 18.5232 
 
 Surface and Volume Properties
  Accessible surface: 658.383  Positive charged surface: 441.933  Negative charged surface: 211.271  Volume: 347.125
  Hydrophobic surface: 530.862  Hydrophilic surface: 127.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.