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NCID-ZINC02047940

 MMsINC code: MMs02379925
Type: Tautomer
Formula: C11H22N2
SMILES:   N1C(CC(NC12CCCC2)C)(C)C
InChI:   InChI=1/C11H22N2/c1-9-8-10(2,3)13-11(12-9)6-4-5-7-11/h9,12-13H,4-8H2,1-3H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.311 g/mol  logS: -1.46854  SlogP: 2.0067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301936  Sterimol/B1: 2.24497  Sterimol/B2: 3.41465  Sterimol/B3: 3.54889
  Sterimol/B4: 7.37953  Sterimol/L: 10.363 
 
 Surface and Volume Properties
  Accessible surface: 391.902  Positive charged surface: 296.61  Negative charged surface: 95.2914  Volume: 203.125
  Hydrophobic surface: 311.176  Hydrophilic surface: 80.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02379924
NCID-ZINC02047940