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AURORAFEINCHEMIE-ZINC05249736

 MMsINC code: MMs00473195
Type: Neutral
Formula: C19H26F3N3O3
SMILES:   FC(F)(F)c1cc(N2CCN(CC2)C(=O)NC(CC(C)C)C(OC)=O)ccc1
InChI:   InChI=1/C19H26F3N3O3/c1-13(2)11-16(17(26)28-3)23-18(27)25-9-7-24(8-10-25)15-6-4-5-14(12-15)19(20,21)22/h4-6,12-13,16H,7-11H2,1-3H3,(H,23,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.429 g/mol  logS: -4.39307  SlogP: 3.4362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104585  Sterimol/B1: 2.39251  Sterimol/B2: 3.48415  Sterimol/B3: 5.47157
  Sterimol/B4: 8.69519  Sterimol/L: 17.1491 
 
 Surface and Volume Properties
  Accessible surface: 663.38  Positive charged surface: 415.917  Negative charged surface: 247.462  Volume: 362.5
  Hydrophobic surface: 452.889  Hydrophilic surface: 210.491
 
 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: no related molecules available.