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IFLAB-ZINC00075437

MMsINC code: MMs01973083

Type: Ionized
Formula: C14H19F3N3O+
SMILES:   FC(F)(F)c1cc(NC(=O)C)c(N2CC[NH+](CC2)C)cc1
InChI:   InChI=1/C14H18F3N3O/c1-10(21)18-12-9-11(14(15,16)17)3-4-13(12)20-7-5-19(2)6-8-20/h3-4,9H,5-8H2,1-2H3,(H,18,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.5855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.32 g/mol  logS: -2.60063  SlogP: 1.31  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944529  Sterimol/B1: 2.51212  Sterimol/B2: 3.19948  Sterimol/B3: 3.80227
  Sterimol/B4: 8.28401  Sterimol/L: 14.0466 
 
 Surface and Volume Properties
  Accessible surface: 509.839  Positive charged surface: 320.404  Negative charged surface: 189.435  Volume: 273.875
  Hydrophobic surface: 313.29  Hydrophilic surface: 196.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1

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MMs01973082
IFLAB-ZINC00075437