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CHEMBLOCK-ZINC00077464

 MMsINC code: MMs00494259
Type: Neutral
Formula: C17H16N2O2
SMILES:   O(C)c1cc(-c2n[nH]c(c2)-c2ccc(cc2)C)c(O)cc1
InChI:   InChI=1/C17H16N2O2/c1-11-3-5-12(6-4-11)15-10-16(19-18-15)14-9-13(21-2)7-8-17(14)20/h3-10,20H,1-2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=81.9692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.327 g/mol  logS: -4.77363  SlogP: 3.76632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00490916  Sterimol/B1: 2.37924  Sterimol/B2: 2.51018  Sterimol/B3: 3.81777
  Sterimol/B4: 4.73387  Sterimol/L: 18.2548 
 
 Surface and Volume Properties
  Accessible surface: 531.283  Positive charged surface: 329.088  Negative charged surface: 202.195  Volume: 276.375
  Hydrophobic surface: 424.322  Hydrophilic surface: 106.961
 
 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.