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ENAMINE-ZINC03413688

 MMsINC code: MMs01427539
Type: Neutral
Formula: C20H23F3N2O2
SMILES:   FC(F)(F)c1cc(ccc1)CC(=O)NCC(N1CCCCC1)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)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.41 g/mol  logS: -4.82054  SlogP: 4.59127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103553  Sterimol/B1: 3.22429  Sterimol/B2: 3.65104  Sterimol/B3: 5.27889
  Sterimol/B4: 7.0742  Sterimol/L: 16.1505 
 
 Surface and Volume Properties
  Accessible surface: 637.343  Positive charged surface: 368.754  Negative charged surface: 268.589  Volume: 346.625
  Hydrophobic surface: 498.159  Hydrophilic surface: 139.184
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01427540
ENAMINE-ZINC03413688