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PUBCHEM-ZINC05973347

 MMsINC code: MMs03468872
Type: Ionized
Formula: C16H38N2+2
SMILES:   [NH2+](C(CCCCC)C)CC[NH2+]C(CCCCC)C
InChI:   InChI=1/C16H36N2/c1-5-7-9-11-15(3)17-13-14-18-16(4)12-10-8-6-2/h15-18H,5-14H2,1-4H3/p+2/t15-,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.494 g/mol  logS: -3.87934  SlogP: 2.0508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083187  Sterimol/B1: 2.4625  Sterimol/B2: 3.43543  Sterimol/B3: 5.75028
  Sterimol/B4: 7.13833  Sterimol/L: 19.337 
 
 Surface and Volume Properties
  Accessible surface: 650.423  Positive charged surface: 540.71  Negative charged surface: 109.714  Volume: 328.625
  Hydrophobic surface: 529.57  Hydrophilic surface: 120.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs03468871
PUBCHEM-ZINC05973347