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PUBCHEM-ZINC04190257

 MMsINC code: MMs03097788
Type: Neutral
Formula: C28H28F3N3O2
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)Nc1cc(C(=O)NC(C)c2ccccc2)c(N2CCCCC2)c
c1
InChI:   InChI=1/C28H28F3N3O2/c1-19(20-9-4-2-5-10-20)32-27(36)24-18-23(13-14-25(24)34-15-6-3-7-16-34)33-26(35)21-11-8-12-22(17-21)28(29,30)31/h2,4-5,8-14,17-19H,3,6-7,15-16H2,1H3,(H,32,36)(H,33,35)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.545 g/mol  logS: -7.33422  SlogP: 6.846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670211  Sterimol/B1: 2.18849  Sterimol/B2: 5.58232  Sterimol/B3: 6.23
  Sterimol/B4: 9.61309  Sterimol/L: 18.1494 
 
 Surface and Volume Properties
  Accessible surface: 798.988  Positive charged surface: 443.876  Negative charged surface: 355.112  Volume: 459.875
  Hydrophobic surface: 612.097  Hydrophilic surface: 186.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.