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ASINEX-ZINC00626496

 MMsINC code: MMs00142787
Type: Neutral
Formula: C22H20N2O4
SMILES:   OC1=C(C(=O)C)C(N(CCc2c3c([nH]c2)cccc3)C1=O)c1cc(O)ccc1
InChI:   InChI=1/C22H20N2O4/c1-13(25)19-20(14-5-4-6-16(26)11-14)24(22(28)21(19)27)10-9-15-12-23-18-8-3-2-7-17(15)18/h2-8,11-12,20,23,26-27H,9-10H2,1H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.412 g/mol  logS: -3.85938  SlogP: 3.49607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0763995  Sterimol/B1: 2.53304  Sterimol/B2: 5.27352  Sterimol/B3: 5.52267
  Sterimol/B4: 6.01325  Sterimol/L: 16.6178 
 
 Surface and Volume Properties
  Accessible surface: 596.322  Positive charged surface: 345.33  Negative charged surface: 246.556  Volume: 351.375
  Hydrophobic surface: 388.083  Hydrophilic surface: 208.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00142788
ASINEX-ZINC00626496


MMs00142790
ASINEX-ZINC00626496


MMs00142789
ASINEX-ZINC00626496