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ENAMINE-ZINC05267178

 MMsINC code: MMs01605736
Type: Neutral
Formula: C22H16N2O2
SMILES:   OC(=O)c1ccc(cc1)-c1[nH]c(c(n1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H16N2O2/c25-22(26)18-13-11-17(12-14-18)21-23-19(15-7-3-1-4-8-15)20(24-21)16-9-5-2-6-10-16/h1-14H,(H,23,24)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.382 g/mol  logS: -7.43452  SlogP: 5.1089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260362  Sterimol/B1: 2.75709  Sterimol/B2: 2.85676  Sterimol/B3: 3.30136
  Sterimol/B4: 9.32069  Sterimol/L: 16.5834 
 
 Surface and Volume Properties
  Accessible surface: 599.763  Positive charged surface: 329.872  Negative charged surface: 269.891  Volume: 329.5
  Hydrophobic surface: 482.669  Hydrophilic surface: 117.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01605737
ENAMINE-ZINC05267178