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IBS-ZINC02272137

 MMsINC code: MMs01820517
Type: Tautomer
Formula: C12H23N
SMILES:   N(CC1C(CC(=CC1C)C)C)(C)C
InChI:   InChI=1/C12H23N/c1-9-6-10(2)12(8-13(4)5)11(3)7-9/h6,10-12H,7-8H2,1-5H3/t10-,11+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=51.9043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.323 g/mol  logS: -1.85932  SlogP: 2.7864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144977  Sterimol/B1: 2.25277  Sterimol/B2: 3.23838  Sterimol/B3: 3.3968
  Sterimol/B4: 7.35096  Sterimol/L: 12.1655 
 
 Surface and Volume Properties
  Accessible surface: 412.936  Positive charged surface: 337.681  Negative charged surface: 75.2543  Volume: 217.5
  Hydrophobic surface: 364.123  Hydrophilic surface: 48.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs01820516
IBS-ZINC02272137