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NCID-ZINC01649044

 MMsINC code: MMs02289072
Type: Neutral
Formula: C9H20N2O
SMILES:   O=C(NCCCN(CC)CC)C
InChI:   InChI=1/C9H20N2O/c1-4-11(5-2)8-6-7-10-9(3)12/h4-8H2,1-3H3,(H,10,12)

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Potential Energy
Epot(MMFF94)=8.76013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.272 g/mol  logS: -0.52455  SlogP: 0.8544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634151  Sterimol/B1: 2.12853  Sterimol/B2: 2.53482  Sterimol/B3: 3.77679
  Sterimol/B4: 6.62479  Sterimol/L: 13.1922 
 
 Surface and Volume Properties
  Accessible surface: 433.448  Positive charged surface: 325.992  Negative charged surface: 107.455  Volume: 197.75
  Hydrophobic surface: 327.844  Hydrophilic surface: 105.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02289073
NCID-ZINC01649044