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OTAVA-ZINC05511070

 MMsINC code: MMs02599037
Type: Neutral
Formula: C20H19N3O4
SMILES:   O1CCN(CC1)c1c2ncc(C(O)=O)c(Nc3ccc(O)cc3)c2ccc1
InChI:   InChI=1/C20H19N3O4/c24-14-6-4-13(5-7-14)22-18-15-2-1-3-17(23-8-10-27-11-9-23)19(15)21-12-16(18)20(25)26/h1-7,12,24H,8-11H2,(H,21,22)(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.389 g/mol  logS: -3.42008  SlogP: 3.2188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11383  Sterimol/B1: 2.097  Sterimol/B2: 2.4418  Sterimol/B3: 5.56136
  Sterimol/B4: 8.33537  Sterimol/L: 15.9338 
 
 Surface and Volume Properties
  Accessible surface: 602.985  Positive charged surface: 432.63  Negative charged surface: 167.682  Volume: 336.875
  Hydrophobic surface: 420.963  Hydrophilic surface: 182.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02599038
OTAVA-ZINC05511070