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ASINEX-ZINC04475548

 MMsINC code: MMs00339486
Type: Neutral
Formula: C22H27ClN2O4
SMILES:   Clc1ccc(cc1)COc1ccc(cc1OC)C(=O)NCCCN1CCOCC1
InChI:   InChI=1/C22H27ClN2O4/c1-27-21-15-18(22(26)24-9-2-10-25-11-13-28-14-12-25)5-8-20(21)29-16-17-3-6-19(23)7-4-17/h3-8,15H,2,9-14,16H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.921 g/mol  logS: -4.5251  SlogP: 3.6461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250726  Sterimol/B1: 2.09802  Sterimol/B2: 3.21884  Sterimol/B3: 4.0153
  Sterimol/B4: 8.86075  Sterimol/L: 23.9711 
 
 Surface and Volume Properties
  Accessible surface: 753.401  Positive charged surface: 520.636  Negative charged surface: 232.765  Volume: 398.5
  Hydrophobic surface: 678.224  Hydrophilic surface: 75.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00339487
ASINEX-ZINC04475548