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NCID-ZINC01697283

 MMsINC code: MMs02327892
Type: Neutral
Formula: C9H22N2O2
SMILES:   OCCNCCCCCNCCO
InChI:   InChI=1/C9H22N2O2/c12-8-6-10-4-2-1-3-5-11-7-9-13/h10-13H,1-9H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.287 g/mol  logS: 0.67535  SlogP: -0.6795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293947  Sterimol/B1: 2.11461  Sterimol/B2: 2.84881  Sterimol/B3: 2.85059
  Sterimol/B4: 3.60061  Sterimol/L: 17.0591 
 
 Surface and Volume Properties
  Accessible surface: 479.933  Positive charged surface: 423.02  Negative charged surface: 56.913  Volume: 213.125
  Hydrophobic surface: 341.843  Hydrophilic surface: 138.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02327893
NCID-ZINC01697283