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IBS-ZINC05389387

 MMsINC code: MMs01945256
Type: Neutral
Formula: C21H22N4O4
SMILES:   O(c1ccc(cc1)C(OCCC)=O)c1nc(nc(-n2ncc(C(=O)C)c2C)c1)C
InChI:   InChI=1/C21H22N4O4/c1-5-10-28-21(27)16-6-8-17(9-7-16)29-20-11-19(23-15(4)24-20)25-13(2)18(12-22-25)14(3)26/h6-9,11-12H,5,10H2,1-4H3

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Potential Energy
Epot(MMFF94)=85.9241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.431 g/mol  logS: -4.37554  SlogP: 3.84084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250598  Sterimol/B1: 2.63732  Sterimol/B2: 4.26927  Sterimol/B3: 4.55552
  Sterimol/B4: 4.83546  Sterimol/L: 23.6509 
 
 Surface and Volume Properties
  Accessible surface: 706.247  Positive charged surface: 458.327  Negative charged surface: 247.92  Volume: 374.5
  Hydrophobic surface: 563.399  Hydrophilic surface: 142.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.