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IBS-ZINC02207293

 MMsINC code: MMs01802904
Type: Neutral
Formula: C22H20N4O3
SMILES:   O(c1nc(ncc1C(OCC)=O)-n1nc(cc1C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C22H20N4O3/c1-4-28-21(27)19-13-23-22(26-15(3)11-14(2)25-26)24-20(19)29-18-10-9-16-7-5-6-8-17(16)12-18/h5-13H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=107.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -6.35096  SlogP: 4.40134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708131  Sterimol/B1: 3.81159  Sterimol/B2: 3.9164  Sterimol/B3: 4.28105
  Sterimol/B4: 8.99967  Sterimol/L: 17.3011 
 
 Surface and Volume Properties
  Accessible surface: 689.594  Positive charged surface: 449.582  Negative charged surface: 230.029  Volume: 370.625
  Hydrophobic surface: 596.594  Hydrophilic surface: 93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.