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CHEMBRIDGE-ZINC02489805

 MMsINC code: MMs00710696
Type: Tautomer
Formula: C13H26N2+2
SMILES:   [NH+]1(CCC[NH+](CC1)C)CC1CCC=CC1
InChI:   InChI=1/C13H24N2/c1-14-8-5-9-15(11-10-14)12-13-6-3-2-4-7-13/h2-3,13H,4-12H2,1H3/p+2/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.365 g/mol  logS: -0.6982  SlogP: -0.854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118038  Sterimol/B1: 2.39376  Sterimol/B2: 3.24167  Sterimol/B3: 4.46578
  Sterimol/B4: 5.53129  Sterimol/L: 13.9937 
 
 Surface and Volume Properties
  Accessible surface: 462.249  Positive charged surface: 406.048  Negative charged surface: 56.2007  Volume: 248.375
  Hydrophobic surface: 375.079  Hydrophilic surface: 87.17
 
 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:


MMs00710695
CHEMBRIDGE-ZINC02489805