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IBS-ZINC02439698

 MMsINC code: MMs01864946
Type: Neutral
Formula: C20H21N3O4
SMILES:   o1nc(nc1-c1ccccc1C(=O)NCCCOC)-c1ccccc1OC
InChI:   InChI=1/C20H21N3O4/c1-25-13-7-12-21-19(24)14-8-3-4-9-15(14)20-22-18(23-27-20)16-10-5-6-11-17(16)26-2/h3-6,8-11H,7,12-13H2,1-2H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=102.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -6.57849  SlogP: 3.1785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193754  Sterimol/B1: 2.37184  Sterimol/B2: 2.79639  Sterimol/B3: 3.91827
  Sterimol/B4: 10.8128  Sterimol/L: 18.6034 
 
 Surface and Volume Properties
  Accessible surface: 676.711  Positive charged surface: 482.575  Negative charged surface: 194.136  Volume: 347.875
  Hydrophobic surface: 585.529  Hydrophilic surface: 91.182
 
 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.