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PUBCHEM-ZINC00460251

 MMsINC code: MMs02687192
Type: Neutral
Formula: C21H16N2O2
SMILES:   Oc1ccccc1-c1[nH]c(c(n1)-c1ccccc1)-c1ccc(O)cc1
InChI:   InChI=1/C21H16N2O2/c24-16-12-10-15(11-13-16)20-19(14-6-2-1-3-7-14)22-21(23-20)17-8-4-5-9-18(17)25/h1-13,24-25H,(H,22,23)

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Potential Energy
Epot(MMFF94)=88.7439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.371 g/mol  logS: -6.74122  SlogP: 4.8219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371646  Sterimol/B1: 2.67948  Sterimol/B2: 2.73779  Sterimol/B3: 3.42473
  Sterimol/B4: 9.21671  Sterimol/L: 15.6364 
 
 Surface and Volume Properties
  Accessible surface: 573.824  Positive charged surface: 332.057  Negative charged surface: 241.767  Volume: 318.375
  Hydrophobic surface: 468.872  Hydrophilic surface: 104.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.