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COMGENEX-ZINC04732312

 MMsINC code: MMs01155859
Type: Neutral
Formula: C26H24FN3O
SMILES:   Fc1ccc(cc1)-c1nn(-c2ccc(cc2C)C)c(c1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C26H24FN3O/c1-17-9-14-24(18(2)15-17)30-25(16-23(29-30)21-10-12-22(27)13-11-21)26(31)28-19(3)20-7-5-4-6-8-20/h4-16,19H,1-3H3,(H,28,31)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.496 g/mol  logS: -7.2575  SlogP: 5.88174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101172  Sterimol/B1: 2.14861  Sterimol/B2: 3.92453  Sterimol/B3: 4.48656
  Sterimol/B4: 14.2363  Sterimol/L: 15.2647 
 
 Surface and Volume Properties
  Accessible surface: 715.006  Positive charged surface: 389.254  Negative charged surface: 325.752  Volume: 408.75
  Hydrophobic surface: 661.856  Hydrophilic surface: 53.15
 
 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.