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PUBCHEM-ZINC02582059

 MMsINC code: MMs02904141
Type: Neutral
Formula: C11H26N2O2
SMILES:   O(CC(COCCCN)(C)C)CCCN
InChI:   InChI=1/C11H26N2O2/c1-11(2,9-14-7-3-5-12)10-15-8-4-6-13/h3-10,12-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.341 g/mol  logS: -0.26739  SlogP: 0.7434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396589  Sterimol/B1: 2.11484  Sterimol/B2: 2.37485  Sterimol/B3: 3.88105
  Sterimol/B4: 4.87394  Sterimol/L: 18.901 
 
 Surface and Volume Properties
  Accessible surface: 528.331  Positive charged surface: 453.059  Negative charged surface: 75.2723  Volume: 243.375
  Hydrophobic surface: 358.565  Hydrophilic surface: 169.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02904142
PUBCHEM-ZINC02582059