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CHEMBRIDGE-ZINC02196558

 MMsINC code: MMs00704100
Type: Neutral
Formula: C19H24N6O2
SMILES:   O1CCN(CC1)CCCNc1ncnc2n(ncc12)-c1ccc(OC)cc1
InChI:   InChI=1/C19H24N6O2/c1-26-16-5-3-15(4-6-16)25-19-17(13-23-25)18(21-14-22-19)20-7-2-8-24-9-11-27-12-10-24/h3-6,13-14H,2,7-12H2,1H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.441 g/mol  logS: -3.60207  SlogP: 1.9583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129834  Sterimol/B1: 3.01393  Sterimol/B2: 3.29714  Sterimol/B3: 3.77772
  Sterimol/B4: 5.09979  Sterimol/L: 22.8855 
 
 Surface and Volume Properties
  Accessible surface: 669.265  Positive charged surface: 538.499  Negative charged surface: 124.715  Volume: 357.375
  Hydrophobic surface: 560.289  Hydrophilic surface: 108.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00704101
CHEMBRIDGE-ZINC02196558