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IBS-ZINC04424287

 MMsINC code: MMs01885967
Type: Neutral
Formula: C20H20N4O4
SMILES:   O(C)c1ccc(NC(=O)c2n(nc(c2)C(=O)Nc2ccc(OC)cc2)C)cc1
InChI:   InChI=1/C20H20N4O4/c1-24-18(20(26)22-14-6-10-16(28-3)11-7-14)12-17(23-24)19(25)21-13-4-8-15(27-2)9-5-13/h4-12H,1-3H3,(H,21,25)(H,22,26)

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Potential Energy
Epot(MMFF94)=105.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.404 g/mol  logS: -4.06151  SlogP: 3.3011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173077  Sterimol/B1: 2.19768  Sterimol/B2: 3.19169  Sterimol/B3: 3.36263
  Sterimol/B4: 7.59904  Sterimol/L: 23.8021 
 
 Surface and Volume Properties
  Accessible surface: 671.862  Positive charged surface: 464.934  Negative charged surface: 206.929  Volume: 355
  Hydrophobic surface: 544.912  Hydrophilic surface: 126.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.