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PUBCHEM-ZINC05738065

 MMsINC code: MMs03366918
Type: Neutral
Formula: C19H22N4O
SMILES:   Oc1ccc(cc1Nc1nc(nc2c1cccc2)CCN(C)C)C
InChI:   InChI=1/C19H22N4O/c1-13-8-9-17(24)16(12-13)21-19-14-6-4-5-7-15(14)20-18(22-19)10-11-23(2)3/h4-9,12,24H,10-11H2,1-3H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.412 g/mol  logS: -3.94271  SlogP: 3.49149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113924  Sterimol/B1: 2.52398  Sterimol/B2: 2.56816  Sterimol/B3: 5.18437
  Sterimol/B4: 11.5949  Sterimol/L: 13.7695 
 
 Surface and Volume Properties
  Accessible surface: 599.343  Positive charged surface: 416.2  Negative charged surface: 177.583  Volume: 324.875
  Hydrophobic surface: 513.259  Hydrophilic surface: 86.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03366919
PUBCHEM-ZINC05738065