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NCID-ZINC04973087

 MMsINC code: MMs02421971
Type: Neutral
Formula: C12H22N+
SMILES:   [NH+]1(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/p+1/t11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=44.1965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.315 g/mol  logS: -1.29749  SlogP: 1.4099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.346236  Sterimol/B1: 3.44673  Sterimol/B2: 3.51366  Sterimol/B3: 4.36377
  Sterimol/B4: 5.15767  Sterimol/L: 9.83519 
 
 Surface and Volume Properties
  Accessible surface: 396.422  Positive charged surface: 296.216  Negative charged surface: 74.9223  Volume: 215.125
  Hydrophobic surface: 335.521  Hydrophilic surface: 60.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs02421972
NCID-ZINC04973087