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ASINEX-ZINC04909434

 MMsINC code: MMs00403062
Type: Neutral
Formula: C20H19N3O4
SMILES:   O(C)c1cc(ccc1O)C1N(C)C(=O)c2[nH]nc(c12)-c1ccc(OC)cc1
InChI:   InChI=1/C20H19N3O4/c1-23-19(12-6-9-14(24)15(10-12)27-3)16-17(21-22-18(16)20(23)25)11-4-7-13(26-2)8-5-11/h4-10,19,24H,1-3H3,(H,21,22)/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.389 g/mol  logS: -4.03827  SlogP: 3.07  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201286  Sterimol/B1: 2.5566  Sterimol/B2: 5.29441  Sterimol/B3: 6.04799
  Sterimol/B4: 6.13729  Sterimol/L: 14.7441 
 
 Surface and Volume Properties
  Accessible surface: 577.967  Positive charged surface: 404.735  Negative charged surface: 173.233  Volume: 336.875
  Hydrophobic surface: 401.414  Hydrophilic surface: 176.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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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Ions/Tautomers related molecules: no related molecules available.