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COMGENEX-ZINC04607047

 MMsINC code: MMs01151754
Type: Neutral
Formula: C22H30N4OS
SMILES:   s1nc(nc1N1CC(N(CC1)C(=O)CCC1CCCC1)C)Cc1ccccc1
InChI:   InChI=1/C22H30N4OS/c1-17-16-25(13-14-26(17)21(27)12-11-18-7-5-6-8-18)22-23-20(24-28-22)15-19-9-3-2-4-10-19/h2-4,9-10,17-18H,5-8,11-16H2,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=152.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.575 g/mol  logS: -6.11107  SlogP: 4.13637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499042  Sterimol/B1: 2.40987  Sterimol/B2: 3.11669  Sterimol/B3: 4.41009
  Sterimol/B4: 9.7912  Sterimol/L: 19.0647 
 
 Surface and Volume Properties
  Accessible surface: 705.877  Positive charged surface: 537.512  Negative charged surface: 168.365  Volume: 395.875
  Hydrophobic surface: 625.952  Hydrophilic surface: 79.925
 
 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.