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PUBCHEM-ZINC05965460

 MMsINC code: MMs03465637
Type: Ionized
Formula: C13H14N+
SMILES:   [NH+](CC#C)(C)C1C=Cc2c1cccc2
InChI:   InChI=1/C13H13N/c1-3-10-14(2)13-9-8-11-6-4-5-7-12(11)13/h1,4-9,13H,10H2,2H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.262 g/mol  logS: -2.77881  SlogP: 0.997908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117521  Sterimol/B1: 1.969  Sterimol/B2: 4.44767  Sterimol/B3: 4.44957
  Sterimol/B4: 4.82478  Sterimol/L: 13.1023 
 
 Surface and Volume Properties
  Accessible surface: 413.547  Positive charged surface: 247.244  Negative charged surface: 166.303  Volume: 209.125
  Hydrophobic surface: 357.583  Hydrophilic surface: 55.964
 
 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:


MMs03465636
PUBCHEM-ZINC05965460