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PUBCHEM-ZINC03688037

 MMsINC code: MMs03042457
Type: Ionized
Formula: C25H24F3N2+
SMILES:   FC(F)(F)c1cc2c([nH]c(-c3ccc(cc3)-c3ccccc3)c2CCCC[NH3+])cc1
InChI:   InChI=1/C25H23F3N2/c26-25(27,28)20-13-14-23-22(16-20)21(8-4-5-15-29)24(30-23)19-11-9-18(10-12-19)17-6-2-1-3-7-17/h1-3,6-7,9-14,16,30H,4-5,8,15,29H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.475 g/mol  logS: -7.65843  SlogP: 6.39677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538616  Sterimol/B1: 3.55265  Sterimol/B2: 3.73755  Sterimol/B3: 5.92867
  Sterimol/B4: 7.68526  Sterimol/L: 19.397 
 
 Surface and Volume Properties
  Accessible surface: 705.433  Positive charged surface: 409.62  Negative charged surface: 285.161  Volume: 395.875
  Hydrophobic surface: 502.949  Hydrophilic surface: 202.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03042456
PUBCHEM-ZINC03688037