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CHEMBRIDGE-ZINC04988500

 MMsINC code: MMs00820737
Type: Neutral
Formula: C22H22ClNO
SMILES:   Clc1ccc(Oc2cc(ccc2)CN(CCc2ccccc2)C)cc1
InChI:   InChI=1/C22H22ClNO/c1-24(15-14-18-6-3-2-4-7-18)17-19-8-5-9-22(16-19)25-21-12-10-20(23)11-13-21/h2-13,16H,14-15,17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.877 g/mol  logS: -5.6027  SlogP: 6.07317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386114  Sterimol/B1: 2.43172  Sterimol/B2: 3.69019  Sterimol/B3: 3.72189
  Sterimol/B4: 5.78716  Sterimol/L: 21.856 
 
 Surface and Volume Properties
  Accessible surface: 651.962  Positive charged surface: 370.443  Negative charged surface: 281.518  Volume: 354.75
  Hydrophobic surface: 644.319  Hydrophilic surface: 7.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00820738
CHEMBRIDGE-ZINC04988500