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PUBCHEM-ZINC05752026

 MMsINC code: MMs03371281
Type: Ionized
Formula: C14H16N+
SMILES:   [NH3+]Cc1ccccc1-c1cc(ccc1)C
InChI:   InChI=1/C14H15N/c1-11-5-4-7-12(9-11)14-8-3-2-6-13(14)10-15/h2-9H,10,15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.289 g/mol  logS: -3.92571  SlogP: 2.67032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21772  Sterimol/B1: 2.47898  Sterimol/B2: 3.93005  Sterimol/B3: 5.34612
  Sterimol/B4: 5.76777  Sterimol/L: 12.3581 
 
 Surface and Volume Properties
  Accessible surface: 434.881  Positive charged surface: 296.687  Negative charged surface: 136.795  Volume: 221.375
  Hydrophobic surface: 369.457  Hydrophilic surface: 65.424
 
 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:


MMs03371280
PUBCHEM-ZINC05752026