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CHEMDIV-ZINC02229520

 MMsINC code: MMs00872152
Type: Neutral
Formula: C19H20N2O3
SMILES:   o1c2c(nc1-c1cc(NC(=O)CCCC)c(OC)cc1)cccc2
InChI:   InChI=1/C19H20N2O3/c1-3-4-9-18(22)20-15-12-13(10-11-16(15)23-2)19-21-14-7-5-6-8-17(14)24-19/h5-8,10-12H,3-4,9H2,1-2H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -6.19259  SlogP: 4.6321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190503  Sterimol/B1: 2.49585  Sterimol/B2: 2.54935  Sterimol/B3: 3.46498
  Sterimol/B4: 10.8711  Sterimol/L: 17.3733 
 
 Surface and Volume Properties
  Accessible surface: 616.69  Positive charged surface: 429.064  Negative charged surface: 187.626  Volume: 319
  Hydrophobic surface: 511.33  Hydrophilic surface: 105.36
 
 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.