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ENAMINE-ZINC00110236

 MMsINC code: MMs01224269
Type: Neutral
Formula: C16H17N2+
SMILES:   [NH3+]CC(c1ccccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H16N2/c17-10-14(12-6-2-1-3-7-12)15-11-18-16-9-5-4-8-13(15)16/h1-9,11,14,18H,10,17H2/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.326 g/mol  logS: -3.01924  SlogP: 2.5417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260019  Sterimol/B1: 2.69617  Sterimol/B2: 3.83917  Sterimol/B3: 4.29879
  Sterimol/B4: 7.48346  Sterimol/L: 12.8524 
 
 Surface and Volume Properties
  Accessible surface: 477.217  Positive charged surface: 307.609  Negative charged surface: 167.668  Volume: 253
  Hydrophobic surface: 370.745  Hydrophilic surface: 106.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs01224270
ENAMINE-ZINC00110236