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ENAMINE-ZINC01641337

 MMsINC code: MMs01243118
Type: Tautomer
Formula: C16H20N+
SMILES:   [NH2+](CCc1ccccc1)CCc1ccccc1
InChI:   InChI=1/C16H19N/c1-3-7-15(8-4-1)11-13-17-14-12-16-9-5-2-6-10-16/h1-10,17H,11-14H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.343 g/mol  logS: -2.99183  SlogP: 2.03514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596878  Sterimol/B1: 2.09781  Sterimol/B2: 3.63316  Sterimol/B3: 3.66138
  Sterimol/B4: 4.44116  Sterimol/L: 17.0614 
 
 Surface and Volume Properties
  Accessible surface: 519.802  Positive charged surface: 339.088  Negative charged surface: 180.714  Volume: 258.625
  Hydrophobic surface: 485.236  Hydrophilic surface: 34.566
 
 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:


MMs01243117
ENAMINE-ZINC01641337