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PUBCHEM-ZINC04478047

 MMsINC code: MMs03125013
Type: Neutral
Formula: C21H29N7O2
SMILES:   O(CC)c1ccc(cc1OC)\C=N\Nc1nc(nc(n1)N1CCCC1)N1CCCC1
InChI:   InChI=1/C21H29N7O2/c1-3-30-17-9-8-16(14-18(17)29-2)15-22-26-19-23-20(27-10-4-5-11-27)25-21(24-19)28-12-6-7-13-28/h8-9,14-15H,3-7,10-13H2,1-2H3,(H,23,24,25,26)/b22-15+

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Potential Energy
Epot(MMFF94)=126.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.51 g/mol  logS: -5.265  SlogP: 2.9253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256328  Sterimol/B1: 2.78703  Sterimol/B2: 3.9107  Sterimol/B3: 5.31959
  Sterimol/B4: 7.81537  Sterimol/L: 19.9302 
 
 Surface and Volume Properties
  Accessible surface: 753.545  Positive charged surface: 606.692  Negative charged surface: 146.853  Volume: 401.25
  Hydrophobic surface: 591.901  Hydrophilic surface: 161.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.