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CHEMBRIDGE-ZINC02877649

 MMsINC code: MMs00732455
Type: Neutral
Formula: C20H26ClFN2O
SMILES:   Clc1cc(CNCCN(CC)CC)c(OCc2ccccc2F)cc1
InChI:   InChI=1/C20H26ClFN2O/c1-3-24(4-2)12-11-23-14-17-13-18(21)9-10-20(17)25-15-16-7-5-6-8-19(16)22/h5-10,13,23H,3-4,11-12,14-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.892 g/mol  logS: -4.52524  SlogP: 5.0223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762587  Sterimol/B1: 2.24847  Sterimol/B2: 4.89124  Sterimol/B3: 4.9623
  Sterimol/B4: 10.2563  Sterimol/L: 14.8 
 
 Surface and Volume Properties
  Accessible surface: 656.436  Positive charged surface: 397.437  Negative charged surface: 258.999  Volume: 364.25
  Hydrophobic surface: 589.591  Hydrophilic surface: 66.845
 
 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


MMs00732456
CHEMBRIDGE-ZINC02877649