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IBS-ZINC00949540

 MMsINC code: MMs01758740
Type: Neutral
Formula: C22H17N3O2
SMILES:   OC(=O)c1ccc(Nc2nc(nc3c2cccc3)-c2ccc(cc2)C)cc1
InChI:   InChI=1/C22H17N3O2/c1-14-6-8-15(9-7-14)20-24-19-5-3-2-4-18(19)21(25-20)23-17-12-10-16(11-13-17)22(26)27/h2-13H,1H3,(H,26,27)(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.397 g/mol  logS: -7.19498  SlogP: 5.04702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265395  Sterimol/B1: 2.39339  Sterimol/B2: 2.61163  Sterimol/B3: 3.04786
  Sterimol/B4: 11.7714  Sterimol/L: 15.1545 
 
 Surface and Volume Properties
  Accessible surface: 603.973  Positive charged surface: 330.181  Negative charged surface: 263.563  Volume: 338.5
  Hydrophobic surface: 468.622  Hydrophilic surface: 135.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01758741
IBS-ZINC00949540