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IBS-ZINC05235331

 MMsINC code: MMs01932953
Type: Tautomer
Formula: C19H21N3O4
SMILES:   o1cccc1C1N(CCCN(C)C)C(=O)C(=O)C1C(=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/h3,5-9,12,15-16H,4,10-11H2,1-2H3/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.394 g/mol  logS: -2.35403  SlogP: 1.6733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100777  Sterimol/B1: 3.77076  Sterimol/B2: 3.97678  Sterimol/B3: 4.16971
  Sterimol/B4: 6.15515  Sterimol/L: 15.45 
 
 Surface and Volume Properties
  Accessible surface: 566.057  Positive charged surface: 414.571  Negative charged surface: 151.485  Volume: 336.625
  Hydrophobic surface: 440.502  Hydrophilic surface: 125.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01932952
IBS-ZINC05235331