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NCID-ZINC04973086

 MMsINC code: MMs02421970
Type: Tautomer
Formula: C12H21N
SMILES:   N1(CC2(CC(C)=C(CC12C)C)C)C
InChI:   InChI=1/C12H21N/c1-9-6-11(3)8-13(5)12(11,4)7-10(9)2/h6-8H2,1-5H3/t11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=104.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.307 g/mol  logS: -1.32188  SlogP: 2.827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286252  Sterimol/B1: 2.6171  Sterimol/B2: 3.35444  Sterimol/B3: 4.54625
  Sterimol/B4: 4.68658  Sterimol/L: 10.8762 
 
 Surface and Volume Properties
  Accessible surface: 388.513  Positive charged surface: 282.384  Negative charged surface: 79.6719  Volume: 206.625
  Hydrophobic surface: 345.731  Hydrophilic surface: 42.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02421969
NCID-ZINC04973086