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NCID-ZINC04973088

 MMsINC code: MMs02421974
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+/m1/s1

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Potential Energy
Epot(MMFF94)=105.476 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: 0.286536  Sterimol/B1: 2.59246  Sterimol/B2: 3.35078  Sterimol/B3: 4.54665
  Sterimol/B4: 4.74854  Sterimol/L: 10.9132 
 
 Surface and Volume Properties
  Accessible surface: 386.462  Positive charged surface: 279.658  Negative charged surface: 79.856  Volume: 206.375
  Hydrophobic surface: 345.159  Hydrophilic surface: 41.303
 
 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
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Parent related molecule:


MMs02421973
NCID-ZINC04973088