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ENAMINE-ZINC02617531

 MMsINC code: MMs01253336
Type: Neutral
Formula: C21H26N6OS
SMILES:   S(Cc1nc(nc(n1)N)Nc1ccccc1CC)CC(=O)c1cc(n(C)c1C)C
InChI:   InChI=1/C21H26N6OS/c1-5-15-8-6-7-9-17(15)23-21-25-19(24-20(22)26-21)12-29-11-18(28)16-10-13(2)27(4)14(16)3/h6-10H,5,11-12H2,1-4H3,(H3,22,23,24,25,26)

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Potential Energy
Epot(MMFF94)=35.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.546 g/mol  logS: -5.53109  SlogP: 4.45681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470439  Sterimol/B1: 2.47135  Sterimol/B2: 3.0456  Sterimol/B3: 5.68297
  Sterimol/B4: 9.29557  Sterimol/L: 21.7598 
 
 Surface and Volume Properties
  Accessible surface: 734.546  Positive charged surface: 493.741  Negative charged surface: 240.805  Volume: 399.25
  Hydrophobic surface: 512.741  Hydrophilic surface: 221.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.