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PUBCHEM-ZINC02014664

 MMsINC code: MMs02851210
Type: Ionized
Formula: C15H16N+
SMILES:   [NH2+]1CCc2c(C1)cccc2-c1ccccc1
InChI:   InChI=1/C15H15N/c1-2-5-12(6-3-1)14-8-4-7-13-11-16-10-9-15(13)14/h1-8,16H,9-11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.3 g/mol  logS: -3.71124  SlogP: 2.23947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125922  Sterimol/B1: 3.56883  Sterimol/B2: 3.59049  Sterimol/B3: 3.92826
  Sterimol/B4: 6.1997  Sterimol/L: 12.3695 
 
 Surface and Volume Properties
  Accessible surface: 441.995  Positive charged surface: 307.635  Negative charged surface: 133.699  Volume: 230.5
  Hydrophobic surface: 386.601  Hydrophilic surface: 55.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:


MMs02851209
PUBCHEM-ZINC02014664