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COMGENEX-ZINC04733352

 MMsINC code: MMs01156098
Type: Neutral
Formula: C21H30FN5OS
SMILES:   s1nc(nc1N1CCN(CC1)CCNC(=O)CC(C)(C)C)Cc1ccc(F)cc1
InChI:   InChI=1/C21H30FN5OS/c1-21(2,3)15-19(28)23-8-9-26-10-12-27(13-11-26)20-24-18(25-29-20)14-16-4-6-17(22)7-5-16/h4-7H,8-15H2,1-3H3,(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.569 g/mol  logS: -5.15432  SlogP: 2.94237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328889  Sterimol/B1: 2.65101  Sterimol/B2: 4.13528  Sterimol/B3: 4.55954
  Sterimol/B4: 7.62879  Sterimol/L: 20.5092 
 
 Surface and Volume Properties
  Accessible surface: 733.21  Positive charged surface: 538.221  Negative charged surface: 194.988  Volume: 404.5
  Hydrophobic surface: 597.27  Hydrophilic surface: 135.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01156099
COMGENEX-ZINC04733352