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CHEMBRIDGE-ZINC01233793

 MMsINC code: MMs00693172
Type: Neutral
Formula: C23H18N2O2
SMILES:   OC(=O)c1cc2nc(c(nc2cc1)-c1ccc(cc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C23H18N2O2/c1-14-3-7-16(8-4-14)21-22(17-9-5-15(2)6-10-17)25-20-13-18(23(26)27)11-12-19(20)24-21/h3-13H,1-2H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.409 g/mol  logS: -6.39168  SlogP: 5.27884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258484  Sterimol/B1: 2.45099  Sterimol/B2: 2.63456  Sterimol/B3: 3.18385
  Sterimol/B4: 9.31898  Sterimol/L: 16.8811 
 
 Surface and Volume Properties
  Accessible surface: 614.111  Positive charged surface: 355.382  Negative charged surface: 254.234  Volume: 345.625
  Hydrophobic surface: 479.776  Hydrophilic surface: 134.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00693173
CHEMBRIDGE-ZINC01233793