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IBS-ZINC05576894

 MMsINC code: MMs01956939
Type: Neutral
Formula: C20H18F3N3O3
SMILES:   FC(F)(F)c1nc(nc(c1-c1ccc(OC)cc1)-c1ccc(OCC)cc1O)N
InChI:   InChI=1/C20H18F3N3O3/c1-3-29-13-8-9-14(15(27)10-13)17-16(11-4-6-12(28-2)7-5-11)18(20(21,22)23)26-19(24)25-17/h4-10,27H,3H2,1-2H3,(H2,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.376 g/mol  logS: -6.70741  SlogP: 4.836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112813  Sterimol/B1: 3.24644  Sterimol/B2: 4.16781  Sterimol/B3: 4.28016
  Sterimol/B4: 8.7059  Sterimol/L: 15.3606 
 
 Surface and Volume Properties
  Accessible surface: 627.841  Positive charged surface: 401.086  Negative charged surface: 223.359  Volume: 349.125
  Hydrophobic surface: 361.231  Hydrophilic surface: 266.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.