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COMGENEX-ZINC04423127

 MMsINC code: MMs01138828
Type: Neutral
Formula: C22H39N3O2S
SMILES:   s1cc(nc1CN(C(=O)CC(CC(C)(C)C)C)CC(C)C)C(=O)NCC(C)C
InChI:   InChI=1/C22H39N3O2S/c1-15(2)11-23-21(27)18-14-28-19(24-18)13-25(12-16(3)4)20(26)9-17(5)10-22(6,7)8/h14-17H,9-13H2,1-8H3,(H,23,27)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=92.7125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.639 g/mol  logS: -5.18747  SlogP: 5.2423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813778  Sterimol/B1: 2.8993  Sterimol/B2: 4.26585  Sterimol/B3: 5.54157
  Sterimol/B4: 8.35637  Sterimol/L: 16.3089 
 
 Surface and Volume Properties
  Accessible surface: 722.07  Positive charged surface: 489.36  Negative charged surface: 232.71  Volume: 430
  Hydrophobic surface: 525.797  Hydrophilic surface: 196.273
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.