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COMGENEX-ZINC06740216

 MMsINC code: MMs01199057
Type: Neutral
Formula: C23H33N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)C(CCCC)CC)CC(C)C)-c1ccccc1
InChI:   InChI=1/C23H33N3O2S/c1-5-7-11-18(6-2)22(28)26(14-17(3)4)15-21(27)25-23-24-20(16-29-23)19-12-9-8-10-13-19/h8-10,12-13,16-18H,5-7,11,14-15H2,1-4H3,(H,24,25,27)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=95.2686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.602 g/mol  logS: -6.72263  SlogP: 5.4496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839569  Sterimol/B1: 2.31882  Sterimol/B2: 4.19498  Sterimol/B3: 4.20285
  Sterimol/B4: 12.712  Sterimol/L: 17.791 
 
 Surface and Volume Properties
  Accessible surface: 737.643  Positive charged surface: 464.051  Negative charged surface: 273.592  Volume: 424.375
  Hydrophobic surface: 582.099  Hydrophilic surface: 155.544
 
 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.