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COMGENEX-ZINC04491241

 MMsINC code: MMs01142125
Type: Neutral
Formula: C20H27FN4OS
SMILES:   s1nc(nc1N1CC(CCC1)C(=O)NC(C(C)C)C)Cc1ccc(F)cc1
InChI:   InChI=1/C20H27FN4OS/c1-13(2)14(3)22-19(26)16-5-4-10-25(12-16)20-23-18(24-27-20)11-15-6-8-17(21)9-7-15/h6-9,13-14,16H,4-5,10-12H2,1-3H3,(H,22,26)/t14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -4.71962  SlogP: 3.64507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765724  Sterimol/B1: 2.61278  Sterimol/B2: 3.78288  Sterimol/B3: 4.52117
  Sterimol/B4: 8.88552  Sterimol/L: 17.1643 
 
 Surface and Volume Properties
  Accessible surface: 671.065  Positive charged surface: 460.077  Negative charged surface: 210.988  Volume: 376.5
  Hydrophobic surface: 543.763  Hydrophilic surface: 127.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.