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CHEMBLOCK-ZINC04686057

 MMsINC code: MMs00568505
Type: Neutral
Formula: C22H20N2O4
SMILES:   O=C1N(CCc2c3c([nH]c2C)c(ccc3)CC)C(=O)c2c1cc(cc2)C(O)=O
InChI:   InChI=1/C22H20N2O4/c1-3-13-5-4-6-16-15(12(2)23-19(13)16)9-10-24-20(25)17-8-7-14(22(27)28)11-18(17)21(24)26/h4-8,11,23H,3,9-10H2,1-2H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.412 g/mol  logS: -5.01248  SlogP: 3.57556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222869  Sterimol/B1: 2.05601  Sterimol/B2: 4.33322  Sterimol/B3: 4.84627
  Sterimol/B4: 5.59421  Sterimol/L: 20.253 
 
 Surface and Volume Properties
  Accessible surface: 633.032  Positive charged surface: 370.178  Negative charged surface: 258.143  Volume: 357
  Hydrophobic surface: 427.921  Hydrophilic surface: 205.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00568506
CHEMBLOCK-ZINC04686057