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PUBCHEM-ZINC03688047

 MMsINC code: MMs03042470
Type: Neutral
Formula: C24H23F3N2O
SMILES:   FC(F)(F)c1cc2c([nH]c(-c3cc4c(cc3OC)cccc4)c2CCCCN)cc1
InChI:   InChI=1/C24H23F3N2O/c1-30-22-13-16-7-3-2-6-15(16)12-20(22)23-18(8-4-5-11-28)19-14-17(24(25,26)27)9-10-21(19)29-23/h2-3,6-7,9-10,12-14,29H,4-5,8,11,28H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.455 g/mol  logS: -7.1847  SlogP: 6.60837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207638  Sterimol/B1: 2.29309  Sterimol/B2: 4.2418  Sterimol/B3: 8.30721
  Sterimol/B4: 8.83563  Sterimol/L: 17.3259 
 
 Surface and Volume Properties
  Accessible surface: 695.392  Positive charged surface: 404.323  Negative charged surface: 275.209  Volume: 384.625
  Hydrophobic surface: 499.237  Hydrophilic surface: 196.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03042471
PUBCHEM-ZINC03688047