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COMGENEX-ZINC04795312

 MMsINC code: MMs01161424
Type: Neutral
Formula: C23H26FN3O
SMILES:   Fc1cc(NC(=O)N(Cc2n(ccc2)Cc2ccccc2)C(CC)C)ccc1
InChI:   InChI=1/C23H26FN3O/c1-3-18(2)27(23(28)25-21-12-7-11-20(24)15-21)17-22-13-8-14-26(22)16-19-9-5-4-6-10-19/h4-15,18H,3,16-17H2,1-2H3,(H,25,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.479 g/mol  logS: -4.49932  SlogP: 6.0409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830247  Sterimol/B1: 2.44844  Sterimol/B2: 2.82885  Sterimol/B3: 5.25817
  Sterimol/B4: 8.53911  Sterimol/L: 17.6723 
 
 Surface and Volume Properties
  Accessible surface: 624.707  Positive charged surface: 344.275  Negative charged surface: 280.432  Volume: 381.875
  Hydrophobic surface: 539.976  Hydrophilic surface: 84.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.