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PUBCHEM-ZINC03687391

 MMsINC code: MMs03042026
Type: Neutral
Formula: C20H22ClFN2O
SMILES:   Clc1cc(F)ccc1-c1[nH]c2c(cc(OCC)cc2)c1CCCCN
InChI:   InChI=1/C20H22ClFN2O/c1-2-25-14-7-9-19-17(12-14)15(5-3-4-10-23)20(24-19)16-8-6-13(22)11-18(16)21/h6-9,11-12,24H,2-5,10,23H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.86 g/mol  logS: -5.60675  SlogP: 5.30747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742872  Sterimol/B1: 3.85603  Sterimol/B2: 4.52154  Sterimol/B3: 5.86889
  Sterimol/B4: 6.27198  Sterimol/L: 17.3143 
 
 Surface and Volume Properties
  Accessible surface: 634.171  Positive charged surface: 397.666  Negative charged surface: 231.939  Volume: 344.625
  Hydrophobic surface: 517.236  Hydrophilic surface: 116.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03042027
PUBCHEM-ZINC03687391