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CHEMBLOCK-ZINC04203023

 MMsINC code: MMs00546711
Type: Tautomer
Formula: C13H22N2+2
SMILES:   [NH3+]CC1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C13H20N2/c14-10-12-6-8-15(9-7-12)11-13-4-2-1-3-5-13/h1-5,12H,6-11,14H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.333 g/mol  logS: -1.52762  SlogP: -0.0102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113705  Sterimol/B1: 2.544  Sterimol/B2: 3.319  Sterimol/B3: 4.2745
  Sterimol/B4: 5.39652  Sterimol/L: 13.952 
 
 Surface and Volume Properties
  Accessible surface: 457.692  Positive charged surface: 368.308  Negative charged surface: 89.3835  Volume: 236.25
  Hydrophobic surface: 364.484  Hydrophilic surface: 93.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs00546710
CHEMBLOCK-ZINC04203023