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PUBCHEM-ZINC05979250

 MMsINC code: MMs03474617
Type: Tautomer
Formula: C20H23N3O4
SMILES:   o1cccc1C\1N(CCN(CC)CC)C(=O)C(=O)/C/1=C(/O)\c1ccncc1
InChI:   InChI=1/C20H23N3O4/c1-3-22(4-2)11-12-23-17(15-6-5-13-27-15)16(19(25)20(23)26)18(24)14-7-9-21-10-8-14/h5-10,13,17,24H,3-4,11-12H2,1-2H3/b18-16-/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.421 g/mol  logS: -2.90834  SlogP: 2.5336  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112176  Sterimol/B1: 2.57416  Sterimol/B2: 3.87791  Sterimol/B3: 4.9667
  Sterimol/B4: 8.124  Sterimol/L: 15.4587 
 
 Surface and Volume Properties
  Accessible surface: 586.147  Positive charged surface: 402.433  Negative charged surface: 183.714  Volume: 353.25
  Hydrophobic surface: 408.089  Hydrophilic surface: 178.058
 
 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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Parent related molecule:


MMs03474614
PUBCHEM-ZINC05979250