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ASINEX-ZINC00892777

 MMsINC code: MMs00210373
Type: Neutral
Formula: C22H26N2O5
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)Cc1cc(OC)c(OC)cc1
InChI:   InChI=1/C22H26N2O5/c1-26-18-5-3-16(11-20(18)27-2)13-22(25)24-9-7-23(8-10-24)14-17-4-6-19-21(12-17)29-15-28-19/h3-6,11-12H,7-10,13-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.459 g/mol  logS: -3.35698  SlogP: 2.58577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647657  Sterimol/B1: 2.23137  Sterimol/B2: 3.80668  Sterimol/B3: 5.26997
  Sterimol/B4: 7.27429  Sterimol/L: 21.5374 
 
 Surface and Volume Properties
  Accessible surface: 697.424  Positive charged surface: 549.877  Negative charged surface: 147.548  Volume: 382.125
  Hydrophobic surface: 590.521  Hydrophilic surface: 106.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs00210374
ASINEX-ZINC00892777