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IBS-ZINC05235331

 MMsINC code: MMs01932955
Type: Tautomer
Formula: C19H21N3O4
SMILES:   o1cccc1C\1N(CCCN(C)C)C(=O)C(=O)/C/1=C(/O)\c1ccncc1
InChI:   InChI=1/C19H21N3O4/c1-21(2)10-4-11-22-16(14-5-3-12-26-14)15(18(24)19(22)25)17(23)13-6-8-20-9-7-13/h3,5-9,12,16,23H,4,10-11H2,1-2H3/b17-15-/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=80.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.394 g/mol  logS: -2.45569  SlogP: 2.1435  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120825  Sterimol/B1: 3.01722  Sterimol/B2: 5.2275  Sterimol/B3: 5.50934
  Sterimol/B4: 5.53678  Sterimol/L: 14.9764 
 
 Surface and Volume Properties
  Accessible surface: 582.971  Positive charged surface: 423.883  Negative charged surface: 159.088  Volume: 340.125
  Hydrophobic surface: 438.539  Hydrophilic surface: 144.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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MMs01932952
IBS-ZINC05235331