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CHEMBRIDGE-ZINC03682124

 MMsINC code: MMs00754191
Type: Tautomer
Formula: C13H28N2+2
SMILES:   [NH+](CC1CCC=CC1)(CC[NH+](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+2/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.381 g/mol  logS: -0.6748  SlogP: -0.608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128262  Sterimol/B1: 2.55458  Sterimol/B2: 2.98479  Sterimol/B3: 4.50477
  Sterimol/B4: 7.85421  Sterimol/L: 13.7893 
 
 Surface and Volume Properties
  Accessible surface: 496.792  Positive charged surface: 426.657  Negative charged surface: 70.135  Volume: 259.875
  Hydrophobic surface: 377.377  Hydrophilic surface: 119.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs00754190
CHEMBRIDGE-ZINC03682124