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PUBCHEM-ZINC02012568

 MMsINC code: MMs02850152
Type: Neutral
Formula: C14H27N5
SMILES:   n1c(nc(nc1NC(CCCCC)CC)NCC)C
InChI:   InChI=1/C14H27N5/c1-5-8-9-10-12(6-2)18-14-17-11(4)16-13(19-14)15-7-3/h12H,5-10H2,1-4H3,(H2,15,16,17,18,19)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=-42.3366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.405 g/mol  logS: -4.16972  SlogP: 3.38262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911967  Sterimol/B1: 2.89854  Sterimol/B2: 3.89364  Sterimol/B3: 4.26674
  Sterimol/B4: 8.08124  Sterimol/L: 16.8256 
 
 Surface and Volume Properties
  Accessible surface: 582.94  Positive charged surface: 460.638  Negative charged surface: 122.302  Volume: 294.5
  Hydrophobic surface: 437.892  Hydrophilic surface: 145.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.