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ASINEX-ZINC02556027

MMsINC code: MMs00274743

Type: Neutral
Formula: C22H15NO2
SMILES:   OC(=O)c1cc(nc2c1cccc2)-c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C22H15NO2/c24-22(25)19-14-21(23-20-9-5-4-8-18(19)20)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-14H,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=108.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.367 g/mol  logS: -6.76438  SlogP: 5.267  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.01385e-05  Sterimol/B1: 2.10255  Sterimol/B2: 2.10855  Sterimol/B3: 4.7558
  Sterimol/B4: 5.9864  Sterimol/L: 18.3972 
 
 Surface and Volume Properties
  Accessible surface: 575.155  Positive charged surface: 272.744  Negative charged surface: 280.268  Volume: 317.625
  Hydrophobic surface: 468.052  Hydrophilic surface: 107.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs00274744
ASINEX-ZINC02556027