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COMGENEX-ZINC04753193

 MMsINC code: MMs01157710
Type: Neutral
Formula: C21H29FN4OS
SMILES:   s1nc(nc1N1CC(CCC1)C(=O)NCCCCCC)Cc1ccc(F)cc1
InChI:   InChI=1/C21H29FN4OS/c1-2-3-4-5-12-23-20(27)17-7-6-13-26(15-17)21-24-19(25-28-21)14-16-8-10-18(22)11-9-16/h8-11,17H,2-7,12-15H2,1H3,(H,23,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.554 g/mol  logS: -5.7363  SlogP: 4.18087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045611  Sterimol/B1: 3.2631  Sterimol/B2: 4.12089  Sterimol/B3: 4.28776
  Sterimol/B4: 9.83486  Sterimol/L: 19.7867 
 
 Surface and Volume Properties
  Accessible surface: 733.812  Positive charged surface: 539.337  Negative charged surface: 194.475  Volume: 393.375
  Hydrophobic surface: 630.33  Hydrophilic surface: 103.482
 
 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.