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PUBCHEM-ZINC00556442

 MMsINC code: MMs02702040
Type: Neutral
Formula: C19H20N2O3
SMILES:   o1c2c(nc1-c1cc(NC(=O)CCC)c(cc1)C)cc(OC)cc2
InChI:   InChI=1/C19H20N2O3/c1-4-5-18(22)20-15-10-13(7-6-12(15)2)19-21-16-11-14(23-3)8-9-17(16)24-19/h6-11H,4-5H2,1-3H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -5.83784  SlogP: 4.55042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109925  Sterimol/B1: 2.49422  Sterimol/B2: 2.79764  Sterimol/B3: 2.8157
  Sterimol/B4: 9.97206  Sterimol/L: 18.3276 
 
 Surface and Volume Properties
  Accessible surface: 616.197  Positive charged surface: 421.751  Negative charged surface: 194.446  Volume: 319.125
  Hydrophobic surface: 510.607  Hydrophilic surface: 105.59
 
 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.