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NCID-ZINC01674339

 MMsINC code: MMs02309954
Type: Neutral
Formula: C12H22N+
SMILES:   [NH+](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/p+1/t9-,10+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=39.6831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.315 g/mol  logS: -2.17818  SlogP: 1.1217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261055  Sterimol/B1: 2.2963  Sterimol/B2: 3.24719  Sterimol/B3: 4.32183
  Sterimol/B4: 7.24266  Sterimol/L: 10.8748 
 
 Surface and Volume Properties
  Accessible surface: 409.117  Positive charged surface: 297.422  Negative charged surface: 55.5313  Volume: 215.5
  Hydrophobic surface: 327.453  Hydrophilic surface: 81.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs02309955
NCID-ZINC01674339