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NCID-ZINC04628938

 MMsINC code: MMs02392277
Type: Ionized
Formula: C19H19F6N2O+
SMILES:   FC(F)(F)c1ccc(cc1)-c1nc(cc(c1)C(O)C1[NH2+]CCCC1)C(F)(F)F
InChI:   InChI=1/C19H18F6N2O/c20-18(21,22)13-6-4-11(5-7-13)15-9-12(10-16(27-15)19(23,24)25)17(28)14-3-1-2-8-26-14/h4-7,9-10,14,17,26,28H,1-3,8H2/p+1/t14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.362 g/mol  logS: -5.05566  SlogP: 4.654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862311  Sterimol/B1: 3.88206  Sterimol/B2: 4.11481  Sterimol/B3: 5.54017
  Sterimol/B4: 5.63385  Sterimol/L: 16.4837 
 
 Surface and Volume Properties
  Accessible surface: 621.246  Positive charged surface: 300.489  Negative charged surface: 315.916  Volume: 335.75
  Hydrophobic surface: 345.655  Hydrophilic surface: 275.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs02392276
NCID-ZINC04628938