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IBS-ZINC02429940

 MMsINC code: MMs01861401
Type: Neutral
Formula: C19H19N3O4
SMILES:   o1nc(nc1-c1ccccc1C(=O)NCCOC)-c1ccc(OC)cc1
InChI:   InChI=1/C19H19N3O4/c1-24-12-11-20-18(23)15-5-3-4-6-16(15)19-21-17(22-26-19)13-7-9-14(25-2)10-8-13/h3-10H,11-12H2,1-2H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.378 g/mol  logS: -6.37672  SlogP: 2.7884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168066  Sterimol/B1: 2.54714  Sterimol/B2: 3.00884  Sterimol/B3: 4.24782
  Sterimol/B4: 8.41848  Sterimol/L: 20.6355 
 
 Surface and Volume Properties
  Accessible surface: 640.218  Positive charged surface: 447.608  Negative charged surface: 192.61  Volume: 332.75
  Hydrophobic surface: 544.857  Hydrophilic surface: 95.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.