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PUBCHEM-ZINC00558599

 MMsINC code: MMs02702710
Type: Neutral
Formula: C19H20N2O3
SMILES:   o1c2c(nc1-c1cc(NC(=O)C(C)(C)C)ccc1)cc(OC)cc2
InChI:   InChI=1/C19H20N2O3/c1-19(2,3)18(22)20-13-7-5-6-12(10-13)17-21-15-11-14(23-4)8-9-16(15)24-17/h5-11H,1-4H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -5.56569  SlogP: 4.488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024726  Sterimol/B1: 2.11925  Sterimol/B2: 2.55274  Sterimol/B3: 4.20954
  Sterimol/B4: 8.92722  Sterimol/L: 18.6955 
 
 Surface and Volume Properties
  Accessible surface: 604.402  Positive charged surface: 395.253  Negative charged surface: 209.149  Volume: 317.25
  Hydrophobic surface: 476.838  Hydrophilic surface: 127.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.