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PUBCHEM-ZINC05162244

 MMsINC code: MMs03217720
Type: Neutral
Formula: C22H18N2O2
SMILES:   OC(=O)CCc1ccccc1Nc1c2c(nc3c1cccc3)cccc2
InChI:   InChI=1/C22H18N2O2/c25-21(26)14-13-15-7-1-4-10-18(15)24-22-16-8-2-5-11-19(16)23-20-12-6-3-9-17(20)22/h1-12H,13-14H2,(H,23,24)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.398 g/mol  logS: -5.35321  SlogP: 5.14877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299229  Sterimol/B1: 2.43017  Sterimol/B2: 4.72911  Sterimol/B3: 7.42072
  Sterimol/B4: 7.98006  Sterimol/L: 13.4646 
 
 Surface and Volume Properties
  Accessible surface: 581.971  Positive charged surface: 319.55  Negative charged surface: 256.98  Volume: 332.5
  Hydrophobic surface: 454.312  Hydrophilic surface: 127.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03217721
PUBCHEM-ZINC05162244