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PUBCHEM-ZINC02019420

 MMsINC code: MMs02855053
Type: Ionized
Formula: C10H26N2+2
SMILES:   [NH2+](C(C)C)CCCC[NH2+]C(C)C
InChI:   InChI=1/C10H24N2/c1-9(2)11-7-5-6-8-12-10(3)4/h9-12H,5-8H2,1-4H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.332 g/mol  logS: -0.78802  SlogP: -0.2898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538242  Sterimol/B1: 2.29072  Sterimol/B2: 2.33871  Sterimol/B3: 4.04816
  Sterimol/B4: 4.23793  Sterimol/L: 15.932 
 
 Surface and Volume Properties
  Accessible surface: 468.764  Positive charged surface: 386.735  Negative charged surface: 82.0281  Volume: 225.125
  Hydrophobic surface: 343.882  Hydrophilic surface: 124.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs02855052
PUBCHEM-ZINC02019420