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CHEMBRIDGE-ZINC00239599

 MMsINC code: MMs00597531
Type: Neutral
Formula: C20H22N2O3
SMILES:   O(c1c([nH]nc1C)-c1ccc(O)c(C)c1O)c1ccc(cc1)CCC
InChI:   InChI=1/C20H22N2O3/c1-4-5-14-6-8-15(9-7-14)25-20-13(3)21-22-18(20)16-10-11-17(23)12(2)19(16)24/h6-11,23-24H,4-5H2,1-3H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=99.5439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.407 g/mol  logS: -5.25313  SlogP: 4.84951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958396  Sterimol/B1: 2.8447  Sterimol/B2: 4.74518  Sterimol/B3: 4.9326
  Sterimol/B4: 7.57885  Sterimol/L: 16.0302 
 
 Surface and Volume Properties
  Accessible surface: 598.661  Positive charged surface: 402.663  Negative charged surface: 195.998  Volume: 332.375
  Hydrophobic surface: 462.24  Hydrophilic surface: 136.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.