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PUBCHEM-ZINC06344182

 MMsINC code: MMs03677797
Type: Ionized
Formula: C15H18NO+
SMILES:   Oc1cc(ccc1)C[NH2+]CCc1ccccc1
InChI:   InChI=1/C15H17NO/c17-15-8-4-7-14(11-15)12-16-10-9-13-5-2-1-3-6-13/h1-8,11,16-17H,9-10,12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.315 g/mol  logS: -2.56841  SlogP: 1.96467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334281  Sterimol/B1: 2.97101  Sterimol/B2: 3.25136  Sterimol/B3: 3.83307
  Sterimol/B4: 3.97922  Sterimol/L: 16.5493 
 
 Surface and Volume Properties
  Accessible surface: 497.649  Positive charged surface: 319.6  Negative charged surface: 178.049  Volume: 247.25
  Hydrophobic surface: 418.611  Hydrophilic surface: 79.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03677796
PUBCHEM-ZINC06344182