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CHEMBRIDGE-ZINC00304312

 MMsINC code: MMs00604682
Type: Neutral
Formula: C21H17NO2
SMILES:   Oc1ccc(N\C=C\C(=O)c2ccc(cc2)-c2ccccc2)cc1
InChI:   InChI=1/C21H17NO2/c23-20-12-10-19(11-13-20)22-15-14-21(24)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-15,22-23H/b15-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.372 g/mol  logS: -5.61759  SlogP: 4.8677  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.000576026  Sterimol/B1: 2.097  Sterimol/B2: 2.20661  Sterimol/B3: 3.54826
  Sterimol/B4: 4.92792  Sterimol/L: 21.2418 
 
 Surface and Volume Properties
  Accessible surface: 596.826  Positive charged surface: 283.182  Negative charged surface: 302.572  Volume: 313.5
  Hydrophobic surface: 494.066  Hydrophilic surface: 102.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00604683
CHEMBRIDGE-ZINC00304312