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PUBCHEM-ZINC04935193

 MMsINC code: MMs03185340
Type: Neutral
Formula: C22H23ClN2O2
SMILES:   Clc1cc(cc(OCC)c1OCc1ccccc1)CNCc1ncccc1
InChI:   InChI=1/C22H23ClN2O2/c1-2-26-21-13-18(14-24-15-19-10-6-7-11-25-19)12-20(23)22(21)27-16-17-8-4-3-5-9-17/h3-13,24H,2,14-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.891 g/mol  logS: -4.71822  SlogP: 5.8017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649693  Sterimol/B1: 2.43726  Sterimol/B2: 4.05287  Sterimol/B3: 4.33746
  Sterimol/B4: 9.5197  Sterimol/L: 19.6324 
 
 Surface and Volume Properties
  Accessible surface: 692.713  Positive charged surface: 433.036  Negative charged surface: 259.677  Volume: 375.375
  Hydrophobic surface: 619.674  Hydrophilic surface: 73.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03185341
PUBCHEM-ZINC04935193