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PUBCHEM-ZINC01999028

 MMsINC code: MMs02841518
Type: Neutral
Formula: C12H30N2O+2
SMILES:   O(CC[N+](CC)(CC)C)CC[N+](C)(C)C
InChI:   InChI=1/C12H30N2O/c1-7-14(6,8-2)10-12-15-11-9-13(3,4)5/h7-12H2,1-6H3/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.385 g/mol  logS: 0.07738  SlogP: 1.1956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147173  Sterimol/B1: 2.17878  Sterimol/B2: 3.45299  Sterimol/B3: 3.74489
  Sterimol/B4: 5.71481  Sterimol/L: 12.971 
 
 Surface and Volume Properties
  Accessible surface: 461.991  Positive charged surface: 418.464  Negative charged surface: 43.5265  Volume: 255.125
  Hydrophobic surface: 344.34  Hydrophilic surface: 117.651
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.