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NCID-ZINC01674339

 MMsINC code: MMs02309955
Type: Tautomer
Formula: C12H21N
SMILES:   N(C)(C)C1C2CC(C2(C)C)C(=C1)C
InChI:   InChI=1/C12H21N/c1-8-6-11(13(4)5)10-7-9(8)12(10,2)3/h6,9-11H,7H2,1-5H3/t9-,10+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=64.5138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.307 g/mol  logS: -2.20257  SlogP: 2.5388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267159  Sterimol/B1: 2.20032  Sterimol/B2: 3.23932  Sterimol/B3: 4.28509
  Sterimol/B4: 7.24576  Sterimol/L: 10.5861 
 
 Surface and Volume Properties
  Accessible surface: 401.39  Positive charged surface: 280.614  Negative charged surface: 60.5029  Volume: 208.75
  Hydrophobic surface: 362.965  Hydrophilic surface: 38.425
 
 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:


MMs02309954
NCID-ZINC01674339