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PUBCHEM-ZINC04678626

 MMsINC code: MMs03153929
Type: Neutral
Formula: C25H24FN3O2
SMILES:   Fc1ccc(cc1)-c1n(C)c(nc1)NCc1cc(OCc2ccccc2)c(OC)cc1
InChI:   InChI=1/C25H24FN3O2/c1-29-22(20-9-11-21(26)12-10-20)16-28-25(29)27-15-19-8-13-23(30-2)24(14-19)31-17-18-6-4-3-5-7-18/h3-14,16H,15,17H2,1-2H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.484 g/mol  logS: -6.60803  SlogP: 6.3179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711952  Sterimol/B1: 2.66906  Sterimol/B2: 5.8321  Sterimol/B3: 5.96206
  Sterimol/B4: 6.15195  Sterimol/L: 20.5353 
 
 Surface and Volume Properties
  Accessible surface: 743.272  Positive charged surface: 486.756  Negative charged surface: 256.516  Volume: 407.625
  Hydrophobic surface: 686.136  Hydrophilic surface: 57.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.