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PUBCHEM-ZINC00399907

MMsINC code: MMs02675319

Type: Neutral
Formula: C15H14NO+
SMILES:   o1c2c([n+](C)c1C)cc(cc2)-c1ccccc1
InChI:   InChI=1/C15H14NO/c1-11-16(2)14-10-13(8-9-15(14)17-11)12-6-4-3-5-7-12/h3-10H,1-2H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.2774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.283 g/mol  logS: -4.30318  SlogP: 3.59192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00858866  Sterimol/B1: 2.51201  Sterimol/B2: 2.5146  Sterimol/B3: 4.41251
  Sterimol/B4: 4.81705  Sterimol/L: 14.5181 
 
 Surface and Volume Properties
  Accessible surface: 455.328  Positive charged surface: 268.604  Negative charged surface: 175.652  Volume: 231.25
  Hydrophobic surface: 405.27  Hydrophilic surface: 50.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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: no related molecules available.