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COMGENEX-ZINC00253040

 MMsINC code: MMs01121116
Type: Neutral
Formula: C21H22N2O2
SMILES:   O(C(=O)C(C)(C)C)c1n(nc(c1)-c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C21H22N2O2/c1-15-10-12-17(13-11-15)23-19(25-20(24)21(2,3)4)14-18(22-23)16-8-6-5-7-9-16/h5-14H,1-4H3

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Potential Energy
Epot(MMFF94)=115.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.419 g/mol  logS: -5.67798  SlogP: 4.79922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054766  Sterimol/B1: 2.21869  Sterimol/B2: 3.46899  Sterimol/B3: 3.7102
  Sterimol/B4: 11.2638  Sterimol/L: 16.0426 
 
 Surface and Volume Properties
  Accessible surface: 624.883  Positive charged surface: 357.076  Negative charged surface: 267.806  Volume: 340.125
  Hydrophobic surface: 539.952  Hydrophilic surface: 84.931
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.