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COMGENEX-ZINC04978552

 MMsINC code: MMs01172307
Type: Neutral
Formula: C25H22FN3O
SMILES:   Fc1ccccc1-c1nn(C)c(c1)C(=O)NC(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C25H22FN3O/c1-29-24(17-23(28-29)20-14-8-9-15-21(20)26)25(30)27-22(19-12-6-3-7-13-19)16-18-10-4-2-5-11-18/h2-15,17,22H,16H2,1H3,(H,27,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.469 g/mol  logS: -6.30141  SlogP: 5.39467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202038  Sterimol/B1: 2.03915  Sterimol/B2: 5.70555  Sterimol/B3: 8.25342
  Sterimol/B4: 8.33329  Sterimol/L: 16.0228 
 
 Surface and Volume Properties
  Accessible surface: 688.476  Positive charged surface: 399.44  Negative charged surface: 289.036  Volume: 392.5
  Hydrophobic surface: 645.034  Hydrophilic surface: 43.442
 
 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.