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ASINEX-ZINC04968271

 MMsINC code: MMs00417164
Type: Neutral
Formula: C20H27F3N5+
SMILES:   FC(F)(F)c1cc(ccc1)C([NH+]1CC(CCC1)C)c1nnnn1C1CCCC1
InChI:   InChI=1/C20H26F3N5/c1-14-6-5-11-27(13-14)18(15-7-4-8-16(12-15)20(21,22)23)19-24-25-26-28(19)17-9-2-3-10-17/h4,7-8,12,14,17-18H,2-3,5-6,9-11,13H2,1H3/p+1/t14-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.465 g/mol  logS: -3.64464  SlogP: 3.7137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150648  Sterimol/B1: 3.51003  Sterimol/B2: 5.1329  Sterimol/B3: 5.83971
  Sterimol/B4: 6.43244  Sterimol/L: 15.3223 
 
 Surface and Volume Properties
  Accessible surface: 630.042  Positive charged surface: 379.338  Negative charged surface: 216.752  Volume: 368.875
  Hydrophobic surface: 481.923  Hydrophilic surface: 148.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs00417165
ASINEX-ZINC04968271