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NCID-ZINC01667633

MMsINC code: MMs02303765

Type: Neutral
Formula: C19H16NO+
SMILES:   O=C(C([n+]1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H16NO/c21-19(17-12-6-2-7-13-17)18(16-10-4-1-5-11-16)20-14-8-3-9-15-20/h1-15,18H/q+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=104.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.343 g/mol  logS: -3.86351  SlogP: 3.5419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157661  Sterimol/B1: 3.24524  Sterimol/B2: 3.30905  Sterimol/B3: 4.30968
  Sterimol/B4: 8.66489  Sterimol/L: 13.8022 
 
 Surface and Volume Properties
  Accessible surface: 509.558  Positive charged surface: 281.009  Negative charged surface: 228.548  Volume: 279.625
  Hydrophobic surface: 484.599  Hydrophilic surface: 24.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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.