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CHEMBRIDGE-ZINC00572723

 MMsINC code: MMs00632596
Type: Neutral
Formula: C15H15N2+
SMILES:   [nH+]1c2c(n(C)c1-c1cc(ccc1)C)cccc2
InChI:   InChI=1/C15H14N2/c1-11-6-5-7-12(10-11)15-16-13-8-3-4-9-14(13)17(15)2/h3-10H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.299 g/mol  logS: -4.83378  SlogP: 3.32702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731563  Sterimol/B1: 2.48985  Sterimol/B2: 2.80992  Sterimol/B3: 4.20192
  Sterimol/B4: 5.92711  Sterimol/L: 14.0522 
 
 Surface and Volume Properties
  Accessible surface: 460.618  Positive charged surface: 305.309  Negative charged surface: 155.308  Volume: 236.875
  Hydrophobic surface: 401.432  Hydrophilic surface: 59.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs00632597
CHEMBRIDGE-ZINC00572723