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CHEMBRIDGE-ZINC03682126

 MMsINC code: MMs00754195
Type: Ionized
Formula: C13H27N2+
SMILES:   [NH+](CC1CCC=CC1)(CCN(C)C)CC
InChI:   InChI=1/C13H26N2/c1-4-15(11-10-14(2)3)12-13-8-6-5-7-9-13/h5-6,13H,4,7-12H2,1-3H3/p+1/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=35.3768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.373 g/mol  logS: -0.69919  SlogP: 0.8091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108599  Sterimol/B1: 2.00464  Sterimol/B2: 2.44894  Sterimol/B3: 4.77856
  Sterimol/B4: 6.42124  Sterimol/L: 14.7331 
 
 Surface and Volume Properties
  Accessible surface: 482.148  Positive charged surface: 411.267  Negative charged surface: 70.8804  Volume: 257.75
  Hydrophobic surface: 414.127  Hydrophilic surface: 68.021
 
 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:


MMs00754193
CHEMBRIDGE-ZINC03682126