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CHEMBRIDGE-ZINC02858114

 MMsINC code: MMs00727871
Type: Neutral
Formula: C24H23ClN2O3
SMILES:   Clc1cc(NC(=O)c2ccc(cc2)CN2CCOCC2)c(Oc2ccccc2)cc1
InChI:   InChI=1/C24H23ClN2O3/c25-20-10-11-23(30-21-4-2-1-3-5-21)22(16-20)26-24(28)19-8-6-18(7-9-19)17-27-12-14-29-15-13-27/h1-11,16H,12-15,17H2,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.912 g/mol  logS: -6.0348  SlogP: 5.4832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412256  Sterimol/B1: 2.24689  Sterimol/B2: 3.37596  Sterimol/B3: 3.56941
  Sterimol/B4: 10.4821  Sterimol/L: 18.5226 
 
 Surface and Volume Properties
  Accessible surface: 708.048  Positive charged surface: 437.502  Negative charged surface: 270.545  Volume: 399.375
  Hydrophobic surface: 651.475  Hydrophilic surface: 56.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00727872
CHEMBRIDGE-ZINC02858114