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PUBCHEM-ZINC03694767

 MMsINC code: MMs03045428
Type: Ionized
Formula: C20H26F3N4+
SMILES:   FC(F)(F)c1cc(-n2nc(c3CCCCNc23)C2CCC[NH+](C2)C)ccc1
InChI:   InChI=1/C20H25F3N4/c1-26-11-5-6-14(13-26)18-17-9-2-3-10-24-19(17)27(25-18)16-8-4-7-15(12-16)20(21,22)23/h4,7-8,12,14,24H,2-3,5-6,9-11,13H2,1H3/p+1/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=80.7998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.45 g/mol  logS: -3.77886  SlogP: 3.34287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106433  Sterimol/B1: 2.51447  Sterimol/B2: 4.34059  Sterimol/B3: 5.38112
  Sterimol/B4: 9.34262  Sterimol/L: 14.4772 
 
 Surface and Volume Properties
  Accessible surface: 628.553  Positive charged surface: 428.253  Negative charged surface: 200.3  Volume: 356.625
  Hydrophobic surface: 465.384  Hydrophilic surface: 163.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs03045427
PUBCHEM-ZINC03694767