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CHEMBRIDGE-ZINC02743622

 MMsINC code: MMs00714757
Type: Neutral
Formula: C12H26N2O
SMILES:   O=C(NCCCN(CC)CC)C(C)(C)C
InChI:   InChI=1/C12H26N2O/c1-6-14(7-2)10-8-9-13-11(15)12(3,4)5/h6-10H2,1-5H3,(H,13,15)

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Potential Energy
Epot(MMFF94)=22.2223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.353 g/mol  logS: -1.12986  SlogP: 1.8806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660897  Sterimol/B1: 2.08702  Sterimol/B2: 2.86788  Sterimol/B3: 3.89016
  Sterimol/B4: 6.64698  Sterimol/L: 14.6344 
 
 Surface and Volume Properties
  Accessible surface: 505.673  Positive charged surface: 381.4  Negative charged surface: 124.273  Volume: 249.5
  Hydrophobic surface: 376.845  Hydrophilic surface: 128.828
 
 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


MMs00714758
CHEMBRIDGE-ZINC02743622