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APOLLO-ZINC03831429

 MMsINC code: MMs00056121
Type: Tautomer
Formula: C12H21N
SMILES:   NC(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3/t8-,9-,10+,11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=39.9649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.307 g/mol  logS: -3.32683  SlogP: 2.55  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.371265  Sterimol/B1: 2.79002  Sterimol/B2: 3.91673  Sterimol/B3: 3.93433
  Sterimol/B4: 4.66682  Sterimol/L: 10.0883 
 
 Surface and Volume Properties
  Accessible surface: 361.962  Positive charged surface: 294.404  Negative charged surface: 67.5582  Volume: 196.625
  Hydrophobic surface: 296.479  Hydrophilic surface: 65.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00056120
APOLLO-ZINC03831429