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IFLAB-ZINC04355039

 MMsINC code: MMs02046131
Type: Tautomer
Formula: C18H22N6
SMILES:   n1cnc2n(ncc2c1N1CCN(CC1)CC)-c1ccc(cc1)C
InChI:   InChI=1/C18H22N6/c1-3-22-8-10-23(11-9-22)17-16-12-21-24(18(16)20-13-19-17)15-6-4-14(2)5-7-15/h4-7,12-13H,3,8-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.416 g/mol  logS: -4.13936  SlogP: 2.26582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03233  Sterimol/B1: 2.34011  Sterimol/B2: 2.40816  Sterimol/B3: 4.44333
  Sterimol/B4: 6.50747  Sterimol/L: 19.1415 
 
 Surface and Volume Properties
  Accessible surface: 587.935  Positive charged surface: 438.863  Negative charged surface: 144.904  Volume: 319.25
  Hydrophobic surface: 489.17  Hydrophilic surface: 98.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02046130
IFLAB-ZINC04355039