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PUBCHEM-ZINC04381730

 MMsINC code: MMs03118125
Type: Neutral
Formula: C23H26F3N3O
SMILES:   FC(F)(F)c1cc(ccc1)C(CC(=O)NCCCCC)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C23H26F3N3O/c1-3-4-5-10-27-22(30)14-19(17-7-6-8-18(13-17)23(24,25)26)20-15-28-21-12-16(2)9-11-29(20)21/h6-9,11-13,15,19H,3-5,10,14H2,1-2H3,(H,27,30)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=78.7583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.475 g/mol  logS: -5.44699  SlogP: 5.9294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799755  Sterimol/B1: 3.86687  Sterimol/B2: 4.13362  Sterimol/B3: 4.55122
  Sterimol/B4: 9.36223  Sterimol/L: 19.8818 
 
 Surface and Volume Properties
  Accessible surface: 722.005  Positive charged surface: 433.194  Negative charged surface: 288.811  Volume: 394.5
  Hydrophobic surface: 542.909  Hydrophilic surface: 179.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.