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IBS-ZINC05164642

 MMsINC code: MMs01926977
Type: Neutral
Formula: C21H22N2O3
SMILES:   O(CC(C)=C)c1cc(O)c(cc1)-c1n[nH]c(C)c1-c1ccc(OC)cc1
InChI:   InChI=1/C21H22N2O3/c1-13(2)12-26-17-9-10-18(19(24)11-17)21-20(14(3)22-23-21)15-5-7-16(25-4)8-6-15/h5-11,24H,1,12H2,2-4H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=106.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -5.20786  SlogP: 4.72122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944577  Sterimol/B1: 3.23625  Sterimol/B2: 4.00945  Sterimol/B3: 4.34321
  Sterimol/B4: 8.80914  Sterimol/L: 16.3092 
 
 Surface and Volume Properties
  Accessible surface: 638.797  Positive charged surface: 429.296  Negative charged surface: 209.501  Volume: 350.125
  Hydrophobic surface: 478.765  Hydrophilic surface: 160.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.