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PUBCHEM-ZINC05680151

 MMsINC code: MMs03345578
Type: Neutral
Formula: C20H22N4O2
SMILES:   O1CCOc2c1cc(Nc1nc(nc3c1cccc3)CCN(C)C)cc2
InChI:   InChI=1/C20H22N4O2/c1-24(2)10-9-19-22-16-6-4-3-5-15(16)20(23-19)21-14-7-8-17-18(13-14)26-12-11-25-17/h3-8,13H,9-12H2,1-2H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -4.08034  SlogP: 3.24867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994746  Sterimol/B1: 2.68381  Sterimol/B2: 2.89667  Sterimol/B3: 4.2426
  Sterimol/B4: 11.2091  Sterimol/L: 15.3974 
 
 Surface and Volume Properties
  Accessible surface: 627.426  Positive charged surface: 469.431  Negative charged surface: 152.863  Volume: 343
  Hydrophobic surface: 566.895  Hydrophilic surface: 60.531
 
 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


MMs03345579
PUBCHEM-ZINC05680151