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COMGENEX-ZINC04509575

 MMsINC code: MMs01143482
Type: Neutral
Formula: C20H27FN4OS
SMILES:   s1nc(nc1N1CCC(CC1)C(=O)NC(C(C)C)C)Cc1ccc(F)cc1
InChI:   InChI=1/C20H27FN4OS/c1-13(2)14(3)22-19(26)16-8-10-25(11-9-16)20-23-18(24-27-20)12-15-4-6-17(21)7-5-15/h4-7,13-14,16H,8-12H2,1-3H3,(H,22,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.469 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: 0.0550688  Sterimol/B1: 3.73932  Sterimol/B2: 3.9914  Sterimol/B3: 4.36185
  Sterimol/B4: 5.50741  Sterimol/L: 20.5852 
 
 Surface and Volume Properties
  Accessible surface: 673.825  Positive charged surface: 467.7  Negative charged surface: 206.125  Volume: 373.125
  Hydrophobic surface: 545.238  Hydrophilic surface: 128.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.