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ASINEX-ZINC05027545

 MMsINC code: MMs00439001
Type: Neutral
Formula: C22H27N3O5
SMILES:   O1c2cc(ccc2OC1)CN1CCN(CC1)CC(=O)Nc1ccc(OC)cc1OC
InChI:   InChI=1/C22H27N3O5/c1-27-17-4-5-18(20(12-17)28-2)23-22(26)14-25-9-7-24(8-10-25)13-16-3-6-19-21(11-16)30-15-29-19/h3-6,11-12H,7-10,13-15H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.474 g/mol  logS: -3.35535  SlogP: 2.4552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102591  Sterimol/B1: 2.21383  Sterimol/B2: 2.31432  Sterimol/B3: 7.24458
  Sterimol/B4: 8.47188  Sterimol/L: 19.6696 
 
 Surface and Volume Properties
  Accessible surface: 717.422  Positive charged surface: 576.483  Negative charged surface: 140.939  Volume: 390.625
  Hydrophobic surface: 602.598  Hydrophilic surface: 114.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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


MMs00439002
ASINEX-ZINC05027545