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OTAVA-ZINC05222476

 MMsINC code: MMs02589522
Type: Ionized
Formula: C23H26F3N3O2+2
SMILES:   FC(F)(F)c1ccc(cc1)C([NH+]1CC[NH+](CC1)CCO)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C23H24F3N3O2/c24-23(25,26)18-6-3-17(4-7-18)21(29-12-10-28(11-13-29)14-15-30)19-8-5-16-2-1-9-27-20(16)22(19)31/h1-9,21,30-31H,10-15H2/p+2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.474 g/mol  logS: -4.10278  SlogP: 1.2313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135527  Sterimol/B1: 2.16182  Sterimol/B2: 4.02143  Sterimol/B3: 4.17587
  Sterimol/B4: 11.8662  Sterimol/L: 16.3461 
 
 Surface and Volume Properties
  Accessible surface: 679.783  Positive charged surface: 445.936  Negative charged surface: 229.486  Volume: 397.5
  Hydrophobic surface: 461.157  Hydrophilic surface: 218.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02589521
OTAVA-ZINC05222476