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PUBCHEM-ZINC02525914

 MMsINC code: MMs02893561
Type: Neutral
Formula: C22H17NO2
SMILES:   OC(=O)c1cc(nc2c1cc(cc2C)C)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H17NO2/c1-13-9-14(2)21-18(10-13)19(22(24)25)12-20(23-21)17-8-7-15-5-3-4-6-16(15)11-17/h3-12H,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.383 g/mol  logS: -6.85027  SlogP: 5.37004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00502357  Sterimol/B1: 2.40971  Sterimol/B2: 2.50988  Sterimol/B3: 4.56684
  Sterimol/B4: 7.23915  Sterimol/L: 17.1264 
 
 Surface and Volume Properties
  Accessible surface: 583.503  Positive charged surface: 308.781  Negative charged surface: 252.616  Volume: 321.875
  Hydrophobic surface: 478.159  Hydrophilic surface: 105.344
 
 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


MMs02893562
PUBCHEM-ZINC02525914