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COMGENEX-ZINC04752950

 MMsINC code: MMs01157524
Type: Neutral
Formula: C23H25FN4OS
SMILES:   s1nc(nc1N1CC(N(CC1)C(=O)CCc1ccccc1)C)Cc1ccc(F)cc1
InChI:   InChI=1/C23H25FN4OS/c1-17-16-27(13-14-28(17)22(29)12-9-18-5-3-2-4-6-18)23-25-21(26-30-23)15-19-7-10-20(24)11-8-19/h2-8,10-11,17H,9,12-16H2,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=158.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -5.43415  SlogP: 3.93784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545396  Sterimol/B1: 2.39134  Sterimol/B2: 2.78613  Sterimol/B3: 4.55974
  Sterimol/B4: 10.1912  Sterimol/L: 18.0331 
 
 Surface and Volume Properties
  Accessible surface: 711.351  Positive charged surface: 472.328  Negative charged surface: 239.023  Volume: 403.5
  Hydrophobic surface: 631.426  Hydrophilic surface: 79.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.