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COMGENEX-ZINC04423130

 MMsINC code: MMs01138829
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-/m0/s1

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Potential Energy
Epot(MMFF94)=91.835 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: 0.10554  Sterimol/B1: 3.1332  Sterimol/B2: 4.59118  Sterimol/B3: 6.61385
  Sterimol/B4: 7.64705  Sterimol/L: 16.7117 
 
 Surface and Volume Properties
  Accessible surface: 735.582  Positive charged surface: 494.863  Negative charged surface: 240.719  Volume: 431.375
  Hydrophobic surface: 532.818  Hydrophilic surface: 202.764
 
 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.