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PUBCHEM-ZINC03704549

 MMsINC code: MMs03050638
Type: Neutral
Formula: C20H22N2O2
SMILES:   o1nc(cc1N)-c1cc(ccc1OCc1ccccc1)C(C)(C)C
InChI:   InChI=1/C20H22N2O2/c1-20(2,3)15-9-10-18(23-13-14-7-5-4-6-8-14)16(11-15)17-12-19(21)24-22-17/h4-12H,13,21H2,1-3H3

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Potential Energy
Epot(MMFF94)=106.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.408 g/mol  logS: -6.29641  SlogP: 5.0667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658353  Sterimol/B1: 2.2065  Sterimol/B2: 3.62337  Sterimol/B3: 3.62494
  Sterimol/B4: 8.38362  Sterimol/L: 16.1623 
 
 Surface and Volume Properties
  Accessible surface: 596.633  Positive charged surface: 368.491  Negative charged surface: 228.142  Volume: 328.75
  Hydrophobic surface: 427.832  Hydrophilic surface: 168.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.