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ENAMINE-ZINC03413688

 MMsINC code: MMs01427540
Type: Ionized
Formula: C20H24F3N2O2+
SMILES:   FC(F)(F)c1cc(ccc1)CC(=O)NCC([NH+]1CCCCC1)c1occc1
InChI:   InChI=1/C20H23F3N2O2/c21-20(22,23)16-7-4-6-15(12-16)13-19(26)24-14-17(18-8-5-11-27-18)25-9-2-1-3-10-25/h4-8,11-12,17H,1-3,9-10,13-14H2,(H,24,26)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.418 g/mol  logS: -4.79615  SlogP: 3.17417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110776  Sterimol/B1: 2.51626  Sterimol/B2: 2.88662  Sterimol/B3: 5.31498
  Sterimol/B4: 7.30432  Sterimol/L: 17.3844 
 
 Surface and Volume Properties
  Accessible surface: 632.988  Positive charged surface: 375.784  Negative charged surface: 257.205  Volume: 352.375
  Hydrophobic surface: 497.425  Hydrophilic surface: 135.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01427539
ENAMINE-ZINC03413688