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CHEMBRIDGE-ZINC00433063

MMsINC code: MMs00613307

Type: Neutral
Formula: C18H15N2+
SMILES:   [nH+]1c2n(C=C(C=C2)C)cc1-c1cc2c(cc1)cccc2
InChI:   InChI=1/C18H14N2/c1-13-6-9-18-19-17(12-20(18)11-13)16-8-7-14-4-2-3-5-15(14)10-16/h2-12H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=59.5212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.332 g/mol  logS: -4.88134  SlogP: 4.01  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126839  Sterimol/B1: 2.24308  Sterimol/B2: 2.96723  Sterimol/B3: 3.83157
  Sterimol/B4: 4.72289  Sterimol/L: 17.0286 
 
 Surface and Volume Properties
  Accessible surface: 504.408  Positive charged surface: 317.778  Negative charged surface: 176.208  Volume: 269.125
  Hydrophobic surface: 436.337  Hydrophilic surface: 68.071
 
 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


MMs00613308
CHEMBRIDGE-ZINC00433063