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PUBCHEM-ZINC05529556

 MMsINC code: MMs03299308
Type: Ionized
Formula: C22H24F3N3O+2
SMILES:   FC(F)(F)c1ccc(cc1)C([NH+]1CC[NH+](CC1)C)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C22H22F3N3O/c1-27-11-13-28(14-12-27)20(16-4-7-17(8-5-16)22(23,24)25)18-9-6-15-3-2-10-26-19(15)21(18)29/h2-10,20,29H,11-14H2,1H3/p+2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.448 g/mol  logS: -4.30532  SlogP: 1.8688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15096  Sterimol/B1: 2.74622  Sterimol/B2: 4.04334  Sterimol/B3: 4.09069
  Sterimol/B4: 10.2992  Sterimol/L: 16.0412 
 
 Surface and Volume Properties
  Accessible surface: 639.366  Positive charged surface: 418.817  Negative charged surface: 215.355  Volume: 375
  Hydrophobic surface: 439.68  Hydrophilic surface: 199.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03299307
PUBCHEM-ZINC05529556