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IBS-ZINC03882226

 MMsINC code: MMs01871707
Type: Tautomer
Formula: C12H21N
SMILES:   N(C)(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C12H21N/c1-13(2)12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11H,3-8H2,1-2H3/t9-,10+,11-,12-

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Potential Energy
Epot(MMFF94)=49.4034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.307 g/mol  logS: -2.31491  SlogP: 2.5168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.358631  Sterimol/B1: 2.45466  Sterimol/B2: 3.71415  Sterimol/B3: 4.1399
  Sterimol/B4: 4.877  Sterimol/L: 9.97129 
 
 Surface and Volume Properties
  Accessible surface: 366.457  Positive charged surface: 323.249  Negative charged surface: 43.2085  Volume: 199.5
  Hydrophobic surface: 363.671  Hydrophilic surface: 2.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01871706
IBS-ZINC03882226