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ANALYTICONDISCOVERY-ZINC04222176

 MMsINC code: MMs00030625
Type: Neutral
Formula: C28H24F3N3O4
SMILES:   FC(F)(F)c1cc(ccc1)-c1cc2c(NC(=O)C3N(CCC(NC(=O)c4ccc(OC)cc4)C
3)C2=O)cc1
InChI:   InChI=1/C28H24F3N3O4/c1-38-21-8-5-16(6-9-21)25(35)32-20-11-12-34-24(15-20)26(36)33-23-10-7-18(14-22(23)27(34)37)17-3-2-4-19(13-17)28(29,30)31/h2-10,13-14,20,24H,11-12,15H2,1H3,(H,32,35)(H,33,36)/t20-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.511 g/mol  logS: -7.80211  SlogP: 5.0478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532063  Sterimol/B1: 2.17011  Sterimol/B2: 3.54364  Sterimol/B3: 5.30218
  Sterimol/B4: 7.01035  Sterimol/L: 24.5327 
 
 Surface and Volume Properties
  Accessible surface: 775.296  Positive charged surface: 409.874  Negative charged surface: 355.562  Volume: 453
  Hydrophobic surface: 541.043  Hydrophilic surface: 234.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.