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IBS-ZINC05343552

 MMsINC code: MMs01940672
Type: Neutral
Formula: C22H24N2O3
SMILES:   O(CC=C(C)C)c1cc(O)c(cc1)-c1n[nH]c(C)c1-c1ccc(OC)cc1
InChI:   InChI=1/C22H24N2O3/c1-14(2)11-12-27-18-9-10-19(20(25)13-18)22-21(15(3)23-24-22)16-5-7-17(26-4)8-6-16/h5-11,13,25H,12H2,1-4H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=111.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -5.85171  SlogP: 5.11132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934854  Sterimol/B1: 3.04815  Sterimol/B2: 3.99316  Sterimol/B3: 4.8298
  Sterimol/B4: 8.84765  Sterimol/L: 17.5358 
 
 Surface and Volume Properties
  Accessible surface: 662.912  Positive charged surface: 452.894  Negative charged surface: 210.018  Volume: 363.875
  Hydrophobic surface: 523.676  Hydrophilic surface: 139.236
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.