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CHEMBRIDGE-ZINC02489720

 MMsINC code: MMs00710664
Type: Ionized
Formula: C12H23N2+
SMILES:   [NH+]1(CCN(CC1)C)CC1CCC=CC1
InChI:   InChI=1/C12H22N2/c1-13-7-9-14(10-8-13)11-12-5-3-2-4-6-12/h2-3,12H,4-11H2,1H3/p+1/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=46.4248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.33 g/mol  logS: -0.52082  SlogP: 0.173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105211  Sterimol/B1: 3.09082  Sterimol/B2: 3.24283  Sterimol/B3: 3.57544
  Sterimol/B4: 4.41101  Sterimol/L: 13.8124 
 
 Surface and Volume Properties
  Accessible surface: 438.735  Positive charged surface: 387.87  Negative charged surface: 50.8647  Volume: 225.625
  Hydrophobic surface: 387.207  Hydrophilic surface: 51.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00710662
CHEMBRIDGE-ZINC02489720