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CHEMDIV-ZINC06818569

 MMsINC code: MMs01042082
Type: Neutral
Formula: C22H20N4O3
SMILES:   o1nc(cc1-c1cc(O)ccc1)C(=O)Nc1c(n(nc1C)Cc1ccccc1)C
InChI:   InChI=1/C22H20N4O3/c1-14-21(15(2)26(24-14)13-16-7-4-3-5-8-16)23-22(28)19-12-20(29-25-19)17-9-6-10-18(27)11-17/h3-12,27H,13H2,1-2H3,(H,23,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -4.9121  SlogP: 4.42754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035675  Sterimol/B1: 2.20735  Sterimol/B2: 2.35166  Sterimol/B3: 4.93169
  Sterimol/B4: 7.47243  Sterimol/L: 20.8567 
 
 Surface and Volume Properties
  Accessible surface: 678.562  Positive charged surface: 387.659  Negative charged surface: 290.903  Volume: 367.625
  Hydrophobic surface: 534.467  Hydrophilic surface: 144.095
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.