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CHEMDIV-ZINC01093964

 MMsINC code: MMs00862604
Type: Neutral
Formula: C25H20F2N2O2
SMILES:   Fc1cc(ccc1F)C(=O)N1CCc2c([nH]c3c2cccc3)C1c1ccc(OC)cc1
InChI:   InChI=1/C25H20F2N2O2/c1-31-17-9-6-15(7-10-17)24-23-19(18-4-2-3-5-22(18)28-23)12-13-29(24)25(30)16-8-11-20(26)21(27)14-16/h2-11,14,24,28H,12-13H2,1H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.443 g/mol  logS: -6.22785  SlogP: 5.33807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299127  Sterimol/B1: 2.36836  Sterimol/B2: 4.64143  Sterimol/B3: 4.8907
  Sterimol/B4: 12.265  Sterimol/L: 14.2126 
 
 Surface and Volume Properties
  Accessible surface: 647.896  Positive charged surface: 368.242  Negative charged surface: 274.498  Volume: 378
  Hydrophobic surface: 589.806  Hydrophilic surface: 58.09
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.