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CHEMBRIDGE-ZINC05010346

 MMsINC code: MMs00826117
Type: Neutral
Formula: C24H23ClFNO2
SMILES:   Clc1cc(ccc1)C1N(CCc2c1cc(OC)c(OC)c2)Cc1cc(F)ccc1
InChI:   InChI=1/C24H23ClFNO2/c1-28-22-13-17-9-10-27(15-16-5-3-8-20(26)11-16)24(21(17)14-23(22)29-2)18-6-4-7-19(25)12-18/h3-8,11-14,24H,9-10,15H2,1-2H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.904 g/mol  logS: -6.10603  SlogP: 6.00587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123598  Sterimol/B1: 2.03381  Sterimol/B2: 4.2764  Sterimol/B3: 4.60632
  Sterimol/B4: 10.497  Sterimol/L: 15.5254 
 
 Surface and Volume Properties
  Accessible surface: 651.152  Positive charged surface: 404.472  Negative charged surface: 246.68  Volume: 386.75
  Hydrophobic surface: 627.935  Hydrophilic surface: 23.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00826118
CHEMBRIDGE-ZINC05010346