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PUBCHEM-ZINC00558598

 MMsINC code: MMs02702709
Type: Neutral
Formula: C19H20N2O3
SMILES:   o1c2c(nc1-c1cc(NC(=O)CC(C)C)ccc1)cc(OC)cc2
InChI:   InChI=1/C19H20N2O3/c1-12(2)9-18(22)20-14-6-4-5-13(10-14)19-21-16-11-15(23-3)7-8-17(16)24-19/h4-8,10-12H,9H2,1-3H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -6.19259  SlogP: 4.488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026285  Sterimol/B1: 2.49864  Sterimol/B2: 2.63863  Sterimol/B3: 3.99207
  Sterimol/B4: 9.34389  Sterimol/L: 18.6062 
 
 Surface and Volume Properties
  Accessible surface: 611.934  Positive charged surface: 414.355  Negative charged surface: 197.579  Volume: 316.75
  Hydrophobic surface: 488.368  Hydrophilic surface: 123.566
 
 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.