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PUBCHEM-ZINC01851727

 MMsINC code: MMs02825975
Type: Neutral
Formula: C12H28N2O2+2
SMILES:   O(C(=O)C(C[N+](C)(C)C)C)CC[N+](C)(C)C
InChI:   InChI=1/C12H28N2O2/c1-11(10-14(5,6)7)12(15)16-9-8-13(2,3)4/h11H,8-10H2,1-7H3/q+2/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.368 g/mol  logS: 0.38258  SlogP: 0.5781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130647  Sterimol/B1: 2.01362  Sterimol/B2: 3.60325  Sterimol/B3: 3.63078
  Sterimol/B4: 6.69038  Sterimol/L: 13.4706 
 
 Surface and Volume Properties
  Accessible surface: 472.984  Positive charged surface: 436.624  Negative charged surface: 36.3607  Volume: 258
  Hydrophobic surface: 336.298  Hydrophilic surface: 136.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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.