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CHEMBRIDGE-ZINC04980932

MMsINC code: MMs00818254

Type: Tautomer
Formula: C21H27F3N2
SMILES:   FC(F)(F)c1cc(N2CCN(CC2)CC=2CCC(CC=2)C(C)=C)ccc1
InChI:   InChI=1/C21H27F3N2/c1-16(2)18-8-6-17(7-9-18)15-25-10-12-26(13-11-25)20-5-3-4-19(14-20)21(22,23)24/h3-6,14,18H,1,7-13,15H2,2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=145.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.455 g/mol  logS: -5.19579  SlogP: 5.4415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723873  Sterimol/B1: 2.65167  Sterimol/B2: 3.11907  Sterimol/B3: 4.64874
  Sterimol/B4: 7.50162  Sterimol/L: 18.1109 
 
 Surface and Volume Properties
  Accessible surface: 627.478  Positive charged surface: 391.899  Negative charged surface: 235.579  Volume: 356.25
  Hydrophobic surface: 463.226  Hydrophilic surface: 164.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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MMs00818253
CHEMBRIDGE-ZINC04980932