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ENAMINE-ZINC06654447

MMsINC code: MMs01694357

Type: Neutral
Formula: C18H19F3N4O
SMILES:   FC(F)(F)c1ccc(NC(=O)CN2CCN(CC2)c2ncccc2)cc1
InChI:   InChI=1/C18H19F3N4O/c19-18(20,21)14-4-6-15(7-5-14)23-17(26)13-24-9-11-25(12-10-24)16-3-1-2-8-22-16/h1-8H,9-13H2,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=159.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.371 g/mol  logS: -3.46512  SlogP: 3.1726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438034  Sterimol/B1: 2.57789  Sterimol/B2: 2.67399  Sterimol/B3: 4.26554
  Sterimol/B4: 6.48782  Sterimol/L: 19.0125 
 
 Surface and Volume Properties
  Accessible surface: 605.109  Positive charged surface: 372.685  Negative charged surface: 232.424  Volume: 324.375
  Hydrophobic surface: 441.934  Hydrophilic surface: 163.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01694358
ENAMINE-ZINC06654447