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NCID-ZINC01723262

 MMsINC code: MMs02347564
Type: Neutral
Formula: C12H28N2O
SMILES:   O(CCN(CC)CC)CCN(CC)CC
InChI:   InChI=1/C12H28N2O/c1-5-13(6-2)9-11-15-12-10-14(7-3)8-4/h5-12H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.369 g/mol  logS: -0.8378  SlogP: 1.6866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192204  Sterimol/B1: 2.13099  Sterimol/B2: 3.91663  Sterimol/B3: 4.6342
  Sterimol/B4: 5.52015  Sterimol/L: 12.6236 
 
 Surface and Volume Properties
  Accessible surface: 501.238  Positive charged surface: 417.072  Negative charged surface: 84.1655  Volume: 255.875
  Hydrophobic surface: 417.072  Hydrophilic surface: 84.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02347565
NCID-ZINC01723262