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CHEMDIV-ZINC06914934

 MMsINC code: MMs01060680
Type: Neutral
Formula: C23H18FN3O2
SMILES:   Fc1ccc(cc1)C(Nc1cc(ccc1)C(=O)C)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C23H18FN3O2/c1-15(28)18-8-5-9-20(14-18)25-21(16-10-12-19(24)13-11-16)23-27-26-22(29-23)17-6-3-2-4-7-17/h2-14,21,25H,1H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=113.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.414 g/mol  logS: -7.12324  SlogP: 5.3753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977773  Sterimol/B1: 2.06099  Sterimol/B2: 3.71993  Sterimol/B3: 4.54379
  Sterimol/B4: 9.84675  Sterimol/L: 18.9149 
 
 Surface and Volume Properties
  Accessible surface: 669.35  Positive charged surface: 341.443  Negative charged surface: 327.907  Volume: 364.25
  Hydrophobic surface: 564.505  Hydrophilic surface: 104.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.