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NCID-ZINC01685546

 MMsINC code: MMs02318710
Type: Neutral
Formula: C8H20N2O
SMILES:   OC(CCN(CC)CC)CN
InChI:   InChI=1/C8H20N2O/c1-3-10(4-2)6-5-8(11)7-9/h8,11H,3-7,9H2,1-2H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.261 g/mol  logS: 0.16656  SlogP: 0.0379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809096  Sterimol/B1: 2.50404  Sterimol/B2: 2.54657  Sterimol/B3: 3.5271
  Sterimol/B4: 6.24875  Sterimol/L: 12.1357 
 
 Surface and Volume Properties
  Accessible surface: 406.218  Positive charged surface: 327.874  Negative charged surface: 78.3438  Volume: 184.625
  Hydrophobic surface: 258.687  Hydrophilic surface: 147.531
 
 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


MMs02318711
NCID-ZINC01685546