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PUBCHEM-ZINC05726790

 MMsINC code: MMs03360779
Type: Neutral
Formula: C22H20N2O2
SMILES:   o1c2ncnc(Oc3ccc(cc3)C(C)(C)C)c2cc1-c1ccccc1
InChI:   InChI=1/C22H20N2O2/c1-22(2,3)16-9-11-17(12-10-16)25-20-18-13-19(15-7-5-4-6-8-15)26-21(18)24-14-23-20/h4-14H,1-3H3

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Potential Energy
Epot(MMFF94)=92.5803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.414 g/mol  logS: -9.0063  SlogP: 5.9796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345404  Sterimol/B1: 2.43646  Sterimol/B2: 3.34338  Sterimol/B3: 4.81903
  Sterimol/B4: 6.69087  Sterimol/L: 19.4247 
 
 Surface and Volume Properties
  Accessible surface: 621.008  Positive charged surface: 384.593  Negative charged surface: 231.272  Volume: 343.5
  Hydrophobic surface: 487.906  Hydrophilic surface: 133.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.