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NCID-ZINC01716807

 MMsINC code: MMs02342363
Type: Tautomer
Formula: C10H26N2+2
SMILES:   [NH2+]([NH2+]CCC(C)C)CCC(C)C
InChI:   InChI=1/C10H26N2/c1-9(2)5-7-11-12-8-6-10(3)4/h9-10H,5-8,11-12H2,1-4H3/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.332 g/mol  logS: -1.94326  SlogP: 0.1204  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0360844  Sterimol/B1: 2.23396  Sterimol/B2: 2.76996  Sterimol/B3: 3.13192
  Sterimol/B4: 5.00241  Sterimol/L: 15.8321 
 
 Surface and Volume Properties
  Accessible surface: 463.99  Positive charged surface: 385.358  Negative charged surface: 78.632  Volume: 221.75
  Hydrophobic surface: 331.609  Hydrophilic surface: 132.381
 
 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:


MMs02342362
NCID-ZINC01716807