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NCID-ZINC04962014

 MMsINC code: MMs02418663
Type: Neutral
Formula: C12H26N2O2
SMILES:   OC1CC(CN(C)C)C(O)CC1CN(C)C
InChI:   InChI=1/C12H26N2O2/c1-13(2)7-9-5-12(16)10(6-11(9)15)8-14(3)4/h9-12,15-16H,5-8H2,1-4H3/t9-,10+,11+,12-

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Potential Energy
Epot(MMFF94)=43.4988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.352 g/mol  logS: 0.31372  SlogP: -0.1424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107787  Sterimol/B1: 2.14011  Sterimol/B2: 4.60991  Sterimol/B3: 4.77099
  Sterimol/B4: 4.80184  Sterimol/L: 14.3273 
 
 Surface and Volume Properties
  Accessible surface: 484.695  Positive charged surface: 451.461  Negative charged surface: 33.2337  Volume: 252.625
  Hydrophobic surface: 399.263  Hydrophilic surface: 85.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02418664
NCID-ZINC04962014