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COMGENEX-ZINC04807658

 MMsINC code: MMs01163658
Type: Neutral
Formula: C20H25FN4OS
SMILES:   s1nc(nc1N1CCCC1C(=O)N1CCC(CC1)C)Cc1ccc(F)cc1
InChI:   InChI=1/C20H25FN4OS/c1-14-8-11-24(12-9-14)19(26)17-3-2-10-25(17)20-22-18(23-27-20)13-15-4-6-16(21)7-5-15/h4-7,14,17H,2-3,8-13H2,1H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=134.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.511 g/mol  logS: -5.06856  SlogP: 3.49527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684604  Sterimol/B1: 2.19288  Sterimol/B2: 3.26725  Sterimol/B3: 4.27855
  Sterimol/B4: 8.06285  Sterimol/L: 18.2898 
 
 Surface and Volume Properties
  Accessible surface: 646.63  Positive charged surface: 455.927  Negative charged surface: 190.703  Volume: 364.75
  Hydrophobic surface: 561.207  Hydrophilic surface: 85.423
 
 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.