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CHEMBRIDGE-ZINC03877329

 MMsINC code: MMs00755547
Type: Neutral
Formula: C20H22N2O3
SMILES:   O(c1c(n[nH]c1C)-c1ccc(OCCCC)cc1O)c1ccccc1
InChI:   InChI=1/C20H22N2O3/c1-3-4-12-24-16-10-11-17(18(23)13-16)19-20(14(2)21-22-19)25-15-8-6-5-7-9-15/h5-11,13,23H,3-4,12H2,1-2H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=96.4335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.407 g/mol  logS: -5.04483  SlogP: 5.06192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060663  Sterimol/B1: 3.27891  Sterimol/B2: 4.54606  Sterimol/B3: 5.56501
  Sterimol/B4: 6.34804  Sterimol/L: 17.4799 
 
 Surface and Volume Properties
  Accessible surface: 625.796  Positive charged surface: 417.279  Negative charged surface: 208.517  Volume: 334.375
  Hydrophobic surface: 498.97  Hydrophilic surface: 126.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.