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IBS-ZINC02405815

 MMsINC code: MMs01853502
Type: Neutral
Formula: C25H31FN2O2
SMILES:   Fc1ccc(cc1)C1N(CCC2(O)C1CCCC2)CC(=O)Nc1cc(ccc1C)C
InChI:   InChI=1/C25H31FN2O2/c1-17-6-7-18(2)22(15-17)27-23(29)16-28-14-13-25(30)12-4-3-5-21(25)24(28)19-8-10-20(26)11-9-19/h6-11,15,21,24,30H,3-5,12-14,16H2,1-2H3,(H,27,29)/t21-,24+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.533 g/mol  logS: -5.6759  SlogP: 4.84484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178434  Sterimol/B1: 2.38225  Sterimol/B2: 2.4763  Sterimol/B3: 6.79263
  Sterimol/B4: 9.25148  Sterimol/L: 15.6373 
 
 Surface and Volume Properties
  Accessible surface: 680.354  Positive charged surface: 450.633  Negative charged surface: 229.721  Volume: 406.75
  Hydrophobic surface: 625.204  Hydrophilic surface: 55.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01853503
IBS-ZINC02405815