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CHEMBRIDGE-ZINC04670826

 MMsINC code: MMs00775605
Type: Neutral
Formula: C21H27ClN2O3
SMILES:   Clc1ccccc1CNCc1cc(OC)c(OCC(=O)NC(C)(C)C)cc1
InChI:   InChI=1/C21H27ClN2O3/c1-21(2,3)24-20(25)14-27-18-10-9-15(11-19(18)26-4)12-23-13-16-7-5-6-8-17(16)22/h5-11,23H,12-14H2,1-4H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.911 g/mol  logS: -4.88253  SlogP: 4.4647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589792  Sterimol/B1: 2.21951  Sterimol/B2: 4.52078  Sterimol/B3: 5.99288
  Sterimol/B4: 6.90089  Sterimol/L: 19.9727 
 
 Surface and Volume Properties
  Accessible surface: 709.211  Positive charged surface: 458.859  Negative charged surface: 250.352  Volume: 385.375
  Hydrophobic surface: 587.609  Hydrophilic surface: 121.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00775606
CHEMBRIDGE-ZINC04670826