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PUBCHEM-ZINC05138011

 MMsINC code: MMs03210025
Type: Neutral
Formula: C22H17N3O3
SMILES:   OC(=O)c1ccc(Nc2c3c(nc4c2cccc4)cc(NC(=O)C)cc3)cc1
InChI:   InChI=1/C22H17N3O3/c1-13(26)23-16-10-11-18-20(12-16)25-19-5-3-2-4-17(19)21(18)24-15-8-6-14(7-9-15)22(27)28/h2-12H,1H3,(H,23,26)(H,24,25)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.396 g/mol  logS: -5.61927  SlogP: 4.7882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117999  Sterimol/B1: 3.37964  Sterimol/B2: 3.56958  Sterimol/B3: 4.87246
  Sterimol/B4: 8.84949  Sterimol/L: 16.7312 
 
 Surface and Volume Properties
  Accessible surface: 626.597  Positive charged surface: 356.745  Negative charged surface: 262.273  Volume: 345.875
  Hydrophobic surface: 438.263  Hydrophilic surface: 188.334
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03210026
PUBCHEM-ZINC05138011