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CHEMDIV-ZINC06720677

 MMsINC code: MMs00999996
Type: Neutral
Formula: C22H24N2O4
SMILES:   O(C)c1ccc(cc1N(C(=O)Cc1c2c(n(CC)c1C(O)=O)cccc2)C)C
InChI:   InChI=1/C22H24N2O4/c1-5-24-17-9-7-6-8-15(17)16(21(24)22(26)27)13-20(25)23(3)18-12-14(2)10-11-19(18)28-4/h6-12H,5,13H2,1-4H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.46809  SlogP: 4.14829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112821  Sterimol/B1: 3.64983  Sterimol/B2: 3.98326  Sterimol/B3: 4.72043
  Sterimol/B4: 7.67911  Sterimol/L: 15.5943 
 
 Surface and Volume Properties
  Accessible surface: 652.054  Positive charged surface: 449.898  Negative charged surface: 198.693  Volume: 371
  Hydrophobic surface: 542.566  Hydrophilic surface: 109.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00999997
CHEMDIV-ZINC06720677