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IFLAB-ZINC04329712

 MMsINC code: MMs02042215
Type: Neutral
Formula: C22H26N6O2
SMILES:   O1CCN(CC1)c1nc(nc(n1)Nc1ccc(OC)cc1)Nc1ccc(cc1)CC
InChI:   InChI=1/C22H26N6O2/c1-3-16-4-6-17(7-5-16)23-20-25-21(24-18-8-10-19(29-2)11-9-18)27-22(26-20)28-12-14-30-15-13-28/h4-11H,3,12-15H2,1-2H3,(H2,23,24,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.49 g/mol  logS: -6.75447  SlogP: 3.76637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037324  Sterimol/B1: 2.36983  Sterimol/B2: 2.72314  Sterimol/B3: 3.6438
  Sterimol/B4: 11.8506  Sterimol/L: 17.6647 
 
 Surface and Volume Properties
  Accessible surface: 707.56  Positive charged surface: 527.139  Negative charged surface: 180.421  Volume: 393.875
  Hydrophobic surface: 572.618  Hydrophilic surface: 134.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.