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COMGENEX-ZINC04762167

 MMsINC code: MMs01158605
Type: Neutral
Formula: C21H27N5OS
SMILES:   S(C)c1ccc(NC(=O)N2Cc3c(nc(nc3N3CCCCC3)C)CC2)cc1
InChI:   InChI=1/C21H27N5OS/c1-15-22-19-10-13-26(21(27)24-16-6-8-17(28-2)9-7-16)14-18(19)20(23-15)25-11-4-3-5-12-25/h6-9H,3-5,10-14H2,1-2H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=80.4505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.547 g/mol  logS: -4.33626  SlogP: 4.35379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688195  Sterimol/B1: 2.56474  Sterimol/B2: 3.07898  Sterimol/B3: 5.47927
  Sterimol/B4: 9.09714  Sterimol/L: 18.6297 
 
 Surface and Volume Properties
  Accessible surface: 690.816  Positive charged surface: 477.154  Negative charged surface: 213.662  Volume: 388.375
  Hydrophobic surface: 582.117  Hydrophilic surface: 108.699
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.