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IFLAB-ZINC02454582

 MMsINC code: MMs01988760
Type: Ionized
Formula: C8H20N2O2+2
SMILES:   OC(=O)C[N+](CC[NH+](C)C)(C)C
InChI:   InChI=1/C8H18N2O2/c1-9(2)5-6-10(3,4)7-8(11)12/h5-7H2,1-4H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.26 g/mol  logS: 0.77261  SlogP: -1.7081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123849  Sterimol/B1: 2.90171  Sterimol/B2: 2.96551  Sterimol/B3: 3.85292
  Sterimol/B4: 4.50573  Sterimol/L: 13.0453 
 
 Surface and Volume Properties
  Accessible surface: 406.147  Positive charged surface: 360.804  Negative charged surface: 45.343  Volume: 198.25
  Hydrophobic surface: 221.368  Hydrophilic surface: 184.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01988759
IFLAB-ZINC02454582