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COMGENEX-ZINC00963540

 MMsINC code: MMs01128478
Type: Neutral
Formula: C23H33N3O3S
SMILES:   s1cc(nc1CN(CCC)C(=O)Nc1c(cccc1C(C)C)C(C)C)C(OCC)=O
InChI:   InChI=1/C23H33N3O3S/c1-7-12-26(13-20-24-19(14-30-20)22(27)29-8-2)23(28)25-21-17(15(3)4)10-9-11-18(21)16(5)6/h9-11,14-16H,7-8,12-13H2,1-6H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=92.1734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.601 g/mol  logS: -5.56421  SlogP: 6.2771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.401701  Sterimol/B1: 2.32376  Sterimol/B2: 5.25439  Sterimol/B3: 6.47701
  Sterimol/B4: 10.6876  Sterimol/L: 14.0891 
 
 Surface and Volume Properties
  Accessible surface: 758.845  Positive charged surface: 497.332  Negative charged surface: 261.512  Volume: 434.375
  Hydrophobic surface: 577.967  Hydrophilic surface: 180.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.