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CHEMBRIDGE-ZINC00307561

 MMsINC code: MMs00605517
Type: Neutral
Formula: C20H22N2O2
SMILES:   Oc1c(ccc(O)c1C)-c1n[nH]c(C)c1-c1ccc(cc1)CCC
InChI:   InChI=1/C20H22N2O2/c1-4-5-14-6-8-15(9-7-14)18-13(3)21-22-19(18)16-10-11-17(23)12(2)20(16)24/h6-11,23-24H,4-5H2,1-3H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=81.7883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.408 g/mol  logS: -5.8968  SlogP: 4.72421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100464  Sterimol/B1: 3.56703  Sterimol/B2: 3.60667  Sterimol/B3: 3.66319
  Sterimol/B4: 9.20982  Sterimol/L: 14.8646 
 
 Surface and Volume Properties
  Accessible surface: 591.126  Positive charged surface: 398.361  Negative charged surface: 192.765  Volume: 327.75
  Hydrophobic surface: 429.806  Hydrophilic surface: 161.32
 
 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.