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ASINEX-ZINC00810192

 MMsINC code: MMs00174946
Type: Neutral
Formula: C20H24N2O4
SMILES:   O(CC(O)Cn1c2c(nc1CC)cccc2)c1cc(OC)cc(OC)c1
InChI:   InChI=1/C20H24N2O4/c1-4-20-21-18-7-5-6-8-19(18)22(20)12-14(23)13-26-17-10-15(24-2)9-16(11-17)25-3/h5-11,14,23H,4,12-13H2,1-3H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=91.0821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.422 g/mol  logS: -3.63559  SlogP: 3.32217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084284  Sterimol/B1: 2.44343  Sterimol/B2: 4.01349  Sterimol/B3: 5.37961
  Sterimol/B4: 8.69636  Sterimol/L: 18.2084 
 
 Surface and Volume Properties
  Accessible surface: 637.491  Positive charged surface: 451.823  Negative charged surface: 185.669  Volume: 350.75
  Hydrophobic surface: 535.127  Hydrophilic surface: 102.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.