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CHEMDIV-ZINC05562284

 MMsINC code: MMs00996719
Type: Neutral
Formula: C21H22FN3O2
SMILES:   Fc1ccc(NC(=O)CCc2onc(n2)-c2ccc(cc2)C(C)(C)C)cc1
InChI:   InChI=1/C21H22FN3O2/c1-21(2,3)15-6-4-14(5-7-15)20-24-19(27-25-20)13-12-18(26)23-17-10-8-16(22)9-11-17/h4-11H,12-13H2,1-3H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=100.13 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.424 g/mol  logS: -7.41167  SlogP: 4.74447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332324  Sterimol/B1: 2.24133  Sterimol/B2: 3.8627  Sterimol/B3: 4.5872
  Sterimol/B4: 4.94218  Sterimol/L: 22.1805 
 
 Surface and Volume Properties
  Accessible surface: 657.098  Positive charged surface: 386.986  Negative charged surface: 270.112  Volume: 352.5
  Hydrophobic surface: 515.157  Hydrophilic surface: 141.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.