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ASINEX-ZINC00704449

 MMsINC code: MMs00149204
Type: Neutral
Formula: C21H22N2O4
SMILES:   O(C)c1cc(OC)ccc1C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C21H22N2O4/c1-25-12-8-9-14(18(10-12)26-2)19-20-15(11-17(23-19)21(24)27-3)13-6-4-5-7-16(13)22-20/h4-10,17,19,22-23H,11H2,1-3H3/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -4.0289  SlogP: 3.05727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279309  Sterimol/B1: 2.11704  Sterimol/B2: 2.24634  Sterimol/B3: 7.94974
  Sterimol/B4: 10.4623  Sterimol/L: 14.1811 
 
 Surface and Volume Properties
  Accessible surface: 632.726  Positive charged surface: 462.253  Negative charged surface: 166.745  Volume: 350.125
  Hydrophobic surface: 544.016  Hydrophilic surface: 88.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs00149205
ASINEX-ZINC00704449