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PUBCHEM-ZINC04478051

 MMsINC code: MMs03125017
Type: Neutral
Formula: C20H27N7O
SMILES:   O(CC)c1ccccc1\C=N\Nc1nc(nc(n1)N1CCCC1)N1CCCC1
InChI:   InChI=1/C20H27N7O/c1-2-28-17-10-4-3-9-16(17)15-21-25-18-22-19(26-11-5-6-12-26)24-20(23-18)27-13-7-8-14-27/h3-4,9-10,15H,2,5-8,11-14H2,1H3,(H,22,23,24,25)/b21-15+

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Potential Energy
Epot(MMFF94)=120.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.484 g/mol  logS: -5.21462  SlogP: 2.9167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470106  Sterimol/B1: 2.56827  Sterimol/B2: 4.11765  Sterimol/B3: 4.52686
  Sterimol/B4: 8.31307  Sterimol/L: 17.3314 
 
 Surface and Volume Properties
  Accessible surface: 654.64  Positive charged surface: 509.897  Negative charged surface: 144.743  Volume: 378.875
  Hydrophobic surface: 524.503  Hydrophilic surface: 130.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.