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IFLAB-ZINC04329717

 MMsINC code: MMs02042216
Type: Neutral
Formula: C22H26N6O2
SMILES:   O1CCN(CC1)c1nc(nc(n1)Nc1ccc(OC)cc1)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C22H26N6O2/c1-15-4-5-18(14-16(15)2)24-21-25-20(23-17-6-8-19(29-3)9-7-17)26-22(27-21)28-10-12-30-13-11-28/h4-9,14H,10-13H2,1-3H3,(H2,23,24,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.49 g/mol  logS: -6.71317  SlogP: 3.82084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471806  Sterimol/B1: 3.26566  Sterimol/B2: 3.5749  Sterimol/B3: 3.70737
  Sterimol/B4: 11.177  Sterimol/L: 16.8988 
 
 Surface and Volume Properties
  Accessible surface: 703.636  Positive charged surface: 519.576  Negative charged surface: 184.06  Volume: 394.875
  Hydrophobic surface: 588.82  Hydrophilic surface: 114.816
 
 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.