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AURORAFEINCHEMIE-ZINC04836914

 MMsINC code: MMs00471389
Type: Neutral
Formula: C14H15N2+
SMILES:   [nH+]1ccccc1NC1CC1c1ccccc1
InChI:   InChI=1/C14H14N2/c1-2-6-11(7-3-1)12-10-13(12)16-14-8-4-5-9-15-14/h1-9,12-13H,10H2,(H,15,16)/p+1/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.288 g/mol  logS: -2.26461  SlogP: 2.4687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634278  Sterimol/B1: 2.51456  Sterimol/B2: 3.36094  Sterimol/B3: 3.93493
  Sterimol/B4: 4.12046  Sterimol/L: 15.3584 
 
 Surface and Volume Properties
  Accessible surface: 458.605  Positive charged surface: 308.535  Negative charged surface: 150.07  Volume: 228.375
  Hydrophobic surface: 377.007  Hydrophilic surface: 81.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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


MMs00471390
AURORAFEINCHEMIE-ZINC04836914