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PUBCHEM-ZINC05550863

 MMsINC code: MMs03304636
Type: Neutral
Formula: C20H22N6O
SMILES:   O1CC(N(N=Nc2ccccc2-c2nc(N)c3c(n2)cccc3)C(C1)C)C
InChI:   InChI=1/C20H22N6O/c1-13-11-27-12-14(2)26(13)25-24-18-10-6-4-8-16(18)20-22-17-9-5-3-7-15(17)19(21)23-20/h3-10,13-14H,11-12H2,1-2H3,(H2,21,22,23)/b25-24+/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.437 g/mol  logS: -5.63993  SlogP: 3.9869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609168  Sterimol/B1: 2.47713  Sterimol/B2: 3.51288  Sterimol/B3: 4.76752
  Sterimol/B4: 8.26156  Sterimol/L: 16.2101 
 
 Surface and Volume Properties
  Accessible surface: 596.905  Positive charged surface: 388.686  Negative charged surface: 196.578  Volume: 348.375
  Hydrophobic surface: 489.899  Hydrophilic surface: 107.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.