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CHEMDIV-ZINC06914965

 MMsINC code: MMs01060696
Type: Neutral
Formula: C22H18FN3O
SMILES:   Fc1ccc(cc1)C(Nc1ccccc1C)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C22H18FN3O/c1-15-7-5-6-10-19(15)24-20(16-11-13-18(23)14-12-16)22-26-25-21(27-22)17-8-3-2-4-9-17/h2-14,20,24H,1H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=108.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.404 g/mol  logS: -6.97144  SlogP: 5.48112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14564  Sterimol/B1: 2.41403  Sterimol/B2: 2.49241  Sterimol/B3: 6.24926
  Sterimol/B4: 9.54036  Sterimol/L: 17.0494 
 
 Surface and Volume Properties
  Accessible surface: 636.181  Positive charged surface: 326.44  Negative charged surface: 309.741  Volume: 345.125
  Hydrophobic surface: 578.99  Hydrophilic surface: 57.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.