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IBS-ZINC02248586

 MMsINC code: MMs01814797
Type: Neutral
Formula: C20H20N2O2
SMILES:   Oc1ccccc1-c1[nH]ncc1C(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H20N2O2/c1-20(2,3)14-10-8-13(9-11-14)19(24)16-12-21-22-18(16)15-6-4-5-7-17(15)23/h4-12,23H,1-3H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=119.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.392 g/mol  logS: -5.94654  SlogP: 4.3108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687236  Sterimol/B1: 2.08791  Sterimol/B2: 3.67947  Sterimol/B3: 5.46132
  Sterimol/B4: 5.5551  Sterimol/L: 16.1686 
 
 Surface and Volume Properties
  Accessible surface: 571.602  Positive charged surface: 352.468  Negative charged surface: 219.133  Volume: 320.375
  Hydrophobic surface: 402.976  Hydrophilic surface: 168.626
 
 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.