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PUBCHEM-ZINC05689235

 MMsINC code: MMs03349487
Type: Ionized
Formula: C13H20N+
SMILES:   [NH+](C)(C)C1CCCc2c(C1)cccc2
InChI:   InChI=1/C13H19N/c1-14(2)13-9-5-8-11-6-3-4-7-12(11)10-13/h3-4,6-7,13H,5,8-10H2,1-2H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.31 g/mol  logS: -2.19427  SlogP: 1.07844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128962  Sterimol/B1: 2.20389  Sterimol/B2: 4.37501  Sterimol/B3: 4.57831
  Sterimol/B4: 4.83987  Sterimol/L: 12.2522 
 
 Surface and Volume Properties
  Accessible surface: 419.448  Positive charged surface: 323.125  Negative charged surface: 96.3226  Volume: 219.625
  Hydrophobic surface: 368.769  Hydrophilic surface: 50.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03349486
PUBCHEM-ZINC05689235