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PUBCHEM-ZINC01851734

 MMsINC code: MMs02825982
Type: Neutral
Formula: C13H30N2O2+2
SMILES:   O(C(=O)C(C[N+](C)(C)C)(C)C)CC[N+](C)(C)C
InChI:   InChI=1/C13H30N2O2/c1-13(2,11-15(6,7)8)12(16)17-10-9-14(3,4)5/h9-11H2,1-8H3/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.395 g/mol  logS: 0.18081  SlogP: 0.9682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173334  Sterimol/B1: 2.14791  Sterimol/B2: 3.3565  Sterimol/B3: 5.1791
  Sterimol/B4: 5.41808  Sterimol/L: 12.8873 
 
 Surface and Volume Properties
  Accessible surface: 469.198  Positive charged surface: 425.321  Negative charged surface: 43.8774  Volume: 271.25
  Hydrophobic surface: 335.699  Hydrophilic surface: 133.499
 
 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.