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MAYBRIDGE-ZINC00097674

 MMsINC code: MMs02131206
Type: Neutral
Formula: C18H15N2+
SMILES:   [nH+]1c2cc(ccc2[nH]c1-c1c2c(ccc1)cccc2)C
InChI:   InChI=1/C18H14N2/c1-12-9-10-16-17(11-12)20-18(19-16)15-8-4-6-13-5-2-3-7-14(13)15/h2-11H,1H3,(H,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.332 g/mol  logS: -6.81765  SlogP: 4.11062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534558  Sterimol/B1: 2.43009  Sterimol/B2: 3.97645  Sterimol/B3: 4.08895
  Sterimol/B4: 5.86908  Sterimol/L: 15.093 
 
 Surface and Volume Properties
  Accessible surface: 506.79  Positive charged surface: 298.556  Negative charged surface: 196.861  Volume: 266
  Hydrophobic surface: 448.792  Hydrophilic surface: 57.998
 
 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


MMs02131207
MAYBRIDGE-ZINC00097674