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CHEMDIV-ZINC05182651

 MMsINC code: MMs00994214
Type: Neutral
Formula: C22H24N2O5
SMILES:   o1c2c(c(C(=O)Nc3ccc(OC)cc3)c1C)c(CN1CCOCC1)c(O)cc2
InChI:   InChI=1/C22H24N2O5/c1-14-20(22(26)23-15-3-5-16(27-2)6-4-15)21-17(13-24-9-11-28-12-10-24)18(25)7-8-19(21)29-14/h3-8,25H,9-13H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -4.96495  SlogP: 3.80632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138931  Sterimol/B1: 2.12642  Sterimol/B2: 2.43584  Sterimol/B3: 5.90639
  Sterimol/B4: 10.1391  Sterimol/L: 16.8299 
 
 Surface and Volume Properties
  Accessible surface: 637.489  Positive charged surface: 457.267  Negative charged surface: 176.052  Volume: 376.125
  Hydrophobic surface: 536.833  Hydrophilic surface: 100.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00994215
CHEMDIV-ZINC05182651