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PUBCHEM-ZINC05680092

 MMsINC code: MMs03345535
Type: Neutral
Formula: C20H24N4O2
SMILES:   O(C)c1cc(Nc2nc(nc3c2cccc3)CCN(C)C)ccc1OC
InChI:   InChI=1/C20H24N4O2/c1-24(2)12-11-19-22-16-8-6-5-7-15(16)20(23-19)21-14-9-10-17(25-3)18(13-14)26-4/h5-10,13H,11-12H2,1-4H3,(H,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.438 g/mol  logS: -3.9315  SlogP: 3.49467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124072  Sterimol/B1: 3.15199  Sterimol/B2: 3.87167  Sterimol/B3: 4.34187
  Sterimol/B4: 10.7582  Sterimol/L: 14.714 
 
 Surface and Volume Properties
  Accessible surface: 649.508  Positive charged surface: 507.554  Negative charged surface: 136.823  Volume: 351.25
  Hydrophobic surface: 589.808  Hydrophilic surface: 59.7
 
 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


MMs03345536
PUBCHEM-ZINC05680092