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IFLAB-ZINC04374933

 MMsINC code: MMs02049722
Type: Neutral
Formula: C16H26N6O
SMILES:   OCCN(CC)c1nc(NC2CCCCC2)c2c(n1)n(nc2)C
InChI:   InChI=1/C16H26N6O/c1-3-22(9-10-23)16-19-14(18-12-7-5-4-6-8-12)13-11-17-21(2)15(13)20-16/h11-12,23H,3-10H2,1-2H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=33.5089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.425 g/mol  logS: -3.46165  SlogP: 2.2857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104965  Sterimol/B1: 2.07938  Sterimol/B2: 2.21527  Sterimol/B3: 5.18512
  Sterimol/B4: 9.09762  Sterimol/L: 13.904 
 
 Surface and Volume Properties
  Accessible surface: 573.668  Positive charged surface: 489.238  Negative charged surface: 78.6893  Volume: 323.125
  Hydrophobic surface: 460.573  Hydrophilic surface: 113.095
 
 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: no related molecules available.