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CHEMBRIDGE-ZINC04982544

 MMsINC code: MMs00819041
Type: Neutral
Formula: C22H28N2O5
SMILES:   O1c2cc(ccc2OC1)COCC(O)CN1CCN(CC1)c1ccccc1OC
InChI:   InChI=1/C22H28N2O5/c1-26-20-5-3-2-4-19(20)24-10-8-23(9-11-24)13-18(25)15-27-14-17-6-7-21-22(12-17)29-16-28-21/h2-7,12,18,25H,8-11,13-16H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.475 g/mol  logS: -3.0725  SlogP: 2.39  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588256  Sterimol/B1: 2.39823  Sterimol/B2: 4.20478  Sterimol/B3: 5.06012
  Sterimol/B4: 6.79805  Sterimol/L: 21.269 
 
 Surface and Volume Properties
  Accessible surface: 722.442  Positive charged surface: 548.364  Negative charged surface: 174.078  Volume: 390.5
  Hydrophobic surface: 596.74  Hydrophilic surface: 125.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00819042
CHEMBRIDGE-ZINC04982544