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ANALYTICONDISCOVERY-ZINC08296967

 MMsINC code: MMs00039656
Type: Neutral
Formula: C26H26F3N3O5
SMILES:   FC(F)(F)c1cc(ccc1)-c1cc2c(NC(=O)C3N(CC(NC(=O)CC(CC(O)=O)(C)C
)C3)C2=O)cc1
InChI:   InChI=1/C26H26F3N3O5/c1-25(2,12-22(34)35)11-21(33)30-17-10-20-23(36)31-19-7-6-15(9-18(19)24(37)32(20)13-17)14-4-3-5-16(8-14)26(27,28)29/h3-9,17,20H,10-13H2,1-2H3,(H,30,33)(H,31,36)(H,34,35)/t17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.504 g/mol  logS: -6.77395  SlogP: 4.2263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226313  Sterimol/B1: 2.13231  Sterimol/B2: 4.62271  Sterimol/B3: 5.15989
  Sterimol/B4: 7.13747  Sterimol/L: 23.8472 
 
 Surface and Volume Properties
  Accessible surface: 762.408  Positive charged surface: 402.663  Negative charged surface: 349.587  Volume: 445.25
  Hydrophobic surface: 426.94  Hydrophilic surface: 335.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00039657
ANALYTICONDISCOVERY-ZINC08296967