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CHEMDIV-ZINC00239717

 MMsINC code: MMs00845135
Type: Neutral
Formula: C19H20N2O2
SMILES:   O(C(C)C)c1cc(O)c(cc1)-c1n[nH]c(C)c1-c1ccccc1
InChI:   InChI=1/C19H20N2O2/c1-12(2)23-15-9-10-16(17(22)11-15)19-18(13(3)20-21-19)14-7-5-4-6-8-14/h4-12,22H,1-3H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=92.0783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -5.29872  SlogP: 4.54492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726123  Sterimol/B1: 3.54913  Sterimol/B2: 3.56147  Sterimol/B3: 3.64817
  Sterimol/B4: 7.39461  Sterimol/L: 15.2368 
 
 Surface and Volume Properties
  Accessible surface: 565.899  Positive charged surface: 365.154  Negative charged surface: 200.745  Volume: 312.5
  Hydrophobic surface: 416.633  Hydrophilic surface: 149.266
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.