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NCID-ZINC01578293

 MMsINC code: MMs02236368
Type: Neutral
Formula: C16H24N6
SMILES:   n1c(cc(nc1NCCCCNc1nc(cc(n1)C)C)C)C
InChI:   InChI=1/C16H24N6/c1-11-9-12(2)20-15(19-11)17-7-5-6-8-18-16-21-13(3)10-14(4)22-16/h9-10H,5-8H2,1-4H3,(H,17,19,20)(H,18,21,22)

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Potential Energy
Epot(MMFF94)=-12.1921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.41 g/mol  logS: -3.43844  SlogP: 2.80448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00925689  Sterimol/B1: 2.0321  Sterimol/B2: 2.51207  Sterimol/B3: 2.51286
  Sterimol/B4: 7.46341  Sterimol/L: 19.9433 
 
 Surface and Volume Properties
  Accessible surface: 643.304  Positive charged surface: 481.054  Negative charged surface: 162.25  Volume: 314.875
  Hydrophobic surface: 544.539  Hydrophilic surface: 98.765
 
 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.