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IBS-ZINC02453143

 MMsINC code: MMs01868807
Type: Neutral
Formula: C25H27F2NO
SMILES:   Fc1ccc(cc1)C(CCNCc1ccc(F)cc1)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C25H27F2NO/c1-18(2)29-24-13-7-21(8-14-24)25(20-5-11-23(27)12-6-20)15-16-28-17-19-3-9-22(26)10-4-19/h3-14,18,25,28H,15-17H2,1-2H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7948 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: 0.0952696  Sterimol/B1: 3.61313  Sterimol/B2: 4.00099  Sterimol/B3: 5.07107
  Sterimol/B4: 8.77167  Sterimol/L: 19.0573 
 
 Surface and Volume Properties
  Accessible surface: 722.087  Positive charged surface: 428.153  Negative charged surface: 293.933  Volume: 394.75
  Hydrophobic surface: 652.819  Hydrophilic surface: 69.268
 
 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


MMs01868808
IBS-ZINC02453143