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CHEMBRIDGE-ZINC04777098

 MMsINC code: MMs00786516
Type: Neutral
Formula: C22H18FN3O2
SMILES:   Fc1cc(ccc1)C(=O)Nc1nc2CC(CC(=O)c2cn1)c1ccc(cc1)C
InChI:   InChI=1/C22H18FN3O2/c1-13-5-7-14(8-6-13)16-10-19-18(20(27)11-16)12-24-22(25-19)26-21(28)15-3-2-4-17(23)9-15/h2-9,12,16H,10-11H2,1H3,(H,24,25,26,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.403 g/mol  logS: -5.85592  SlogP: 4.08909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258762  Sterimol/B1: 3.26929  Sterimol/B2: 3.41391  Sterimol/B3: 4.0368
  Sterimol/B4: 7.78391  Sterimol/L: 20.5072 
 
 Surface and Volume Properties
  Accessible surface: 633.072  Positive charged surface: 364.683  Negative charged surface: 268.389  Volume: 346
  Hydrophobic surface: 522.306  Hydrophilic surface: 110.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.