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AURORAFEINCHEMIE-ZINC05215452

 MMsINC code: MMs00472908
Type: Neutral
Formula: C19H26F3N3O3
SMILES:   FC(F)(F)c1cc(N2CCN(CC2)C(=O)NC(C(CC)C)C(OC)=O)ccc1
InChI:   InChI=1/C19H26F3N3O3/c1-4-13(2)16(17(26)28-3)23-18(27)25-10-8-24(9-11-25)15-7-5-6-14(12-15)19(20,21)22/h5-7,12-13,16H,4,8-11H2,1-3H3,(H,23,27)/t13-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.429 g/mol  logS: -4.07962  SlogP: 3.4362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864554  Sterimol/B1: 2.40911  Sterimol/B2: 4.08154  Sterimol/B3: 5.00955
  Sterimol/B4: 7.48127  Sterimol/L: 18.4564 
 
 Surface and Volume Properties
  Accessible surface: 642.984  Positive charged surface: 403.188  Negative charged surface: 239.796  Volume: 361.875
  Hydrophobic surface: 439.162  Hydrophilic surface: 203.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.