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PUBCHEM-ZINC05832921

 MMsINC code: MMs03406438
Type: Neutral
Formula: C12H28N2
SMILES:   N(N(CCC)CCC)(CCC)CCC
InChI:   InChI=1/C12H28N2/c1-5-9-13(10-6-2)14(11-7-3)12-8-4/h5-12H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.37 g/mol  logS: -1.14028  SlogP: 3.1454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.414247  Sterimol/B1: 2.31495  Sterimol/B2: 2.56053  Sterimol/B3: 5.95316
  Sterimol/B4: 7.58818  Sterimol/L: 10.6293 
 
 Surface and Volume Properties
  Accessible surface: 466.658  Positive charged surface: 363.443  Negative charged surface: 103.215  Volume: 242.625
  Hydrophobic surface: 374.244  Hydrophilic surface: 92.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.