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PUBCHEM-ZINC04199280

 MMsINC code: MMs03098425
Type: Neutral
Formula: C21H26N8O2
SMILES:   O1CCN(CC1)c1nc(nc(n1)N\N=C\c1c2c([nH]c1C)cccc2)N1CCOCC1
InChI:   InChI=1/C21H26N8O2/c1-15-17(16-4-2-3-5-18(16)23-15)14-22-27-19-24-20(28-6-10-30-11-7-28)26-21(25-19)29-8-12-31-13-9-29/h2-5,14,23H,6-13H2,1H3,(H,24,25,26,27)/b22-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.493 g/mol  logS: -4.91852  SlogP: 1.78052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205533  Sterimol/B1: 2.85461  Sterimol/B2: 3.24655  Sterimol/B3: 5.18259
  Sterimol/B4: 8.07035  Sterimol/L: 19.2821 
 
 Surface and Volume Properties
  Accessible surface: 696.79  Positive charged surface: 539.849  Negative charged surface: 151.126  Volume: 395.875
  Hydrophobic surface: 534.815  Hydrophilic surface: 161.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.