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PUBCHEM-ZINC06855177

 MMsINC code: MMs03874943
Type: Neutral
Formula: C8H18N2O
SMILES:   OCC1N(CCCC1)CCN
InChI:   InChI=1/C8H18N2O/c9-4-6-10-5-2-1-3-8(10)7-11/h8,11H,1-7,9H2/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.245 g/mol  logS: 0.2686  SlogP: -0.2081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143434  Sterimol/B1: 2.96228  Sterimol/B2: 3.11049  Sterimol/B3: 3.46732
  Sterimol/B4: 5.55036  Sterimol/L: 10.954 
 
 Surface and Volume Properties
  Accessible surface: 367.414  Positive charged surface: 318.601  Negative charged surface: 48.8128  Volume: 172.875
  Hydrophobic surface: 256.761  Hydrophilic surface: 110.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03874944
PUBCHEM-ZINC06855177