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PUBCHEM-ZINC06381904

 MMsINC code: MMs03696426
Type: Ionized
Formula: C13H26N5+
SMILES:   [NH+](CCCCCNc1nc(ncc1)N)(CC)CC
InChI:   InChI=1/C13H25N5/c1-3-18(4-2)11-7-5-6-9-15-12-8-10-16-13(14)17-12/h8,10H,3-7,9,11H2,1-2H3,(H3,14,15,16,17)/p+1

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Potential Energy
Epot(MMFF94)=-21.6817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.386 g/mol  logS: -1.85131  SlogP: 0.5657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435578  Sterimol/B1: 2.18552  Sterimol/B2: 2.27707  Sterimol/B3: 4.87164
  Sterimol/B4: 6.09023  Sterimol/L: 17.7556 
 
 Surface and Volume Properties
  Accessible surface: 570.226  Positive charged surface: 464.602  Negative charged surface: 105.624  Volume: 279.875
  Hydrophobic surface: 366.566  Hydrophilic surface: 203.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03696425
PUBCHEM-ZINC06381904