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IBS-ZINC05499531

 MMsINC code: MMs01953831
Type: Neutral
Formula: C25H27F2NO
SMILES:   Fc1ccccc1CNCCC(c1ccc(OC(C)C)cc1)c1ccc(F)cc1
InChI:   InChI=1/C25H27F2NO/c1-18(2)29-23-13-9-20(10-14-23)24(19-7-11-22(26)12-8-19)15-16-28-17-21-5-3-4-6-25(21)27/h3-14,18,24,28H,15-17H2,1-2H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.493 g/mol  logS: -6.09374  SlogP: 6.3302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683163  Sterimol/B1: 3.25843  Sterimol/B2: 4.37965  Sterimol/B3: 4.66109
  Sterimol/B4: 8.79622  Sterimol/L: 19.8156 
 
 Surface and Volume Properties
  Accessible surface: 716.254  Positive charged surface: 428.621  Negative charged surface: 287.633  Volume: 396.625
  Hydrophobic surface: 649.588  Hydrophilic surface: 66.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01953832
IBS-ZINC05499531