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CHEMBRIDGE-ZINC04996685

 MMsINC code: MMs00824071
Type: Neutral
Formula: C13H27N3O2
SMILES:   O=C(NCCCCCCCCCN(C)C)\C=N/O
InChI:   InChI=1/C13H27N3O2/c1-16(2)11-9-7-5-3-4-6-8-10-14-13(17)12-15-18/h12,18H,3-11H2,1-2H3,(H,14,17)/b15-12-

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Potential Energy
Epot(MMFF94)=47.7926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.378 g/mol  logS: -1.86151  SlogP: 1.8549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162601  Sterimol/B1: 2.11051  Sterimol/B2: 2.48466  Sterimol/B3: 3.46177
  Sterimol/B4: 4.22401  Sterimol/L: 21.9375 
 
 Surface and Volume Properties
  Accessible surface: 583.952  Positive charged surface: 498.514  Negative charged surface: 85.4387  Volume: 278.75
  Hydrophobic surface: 427.961  Hydrophilic surface: 155.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00824072
CHEMBRIDGE-ZINC04996685