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ENAMINE-ZINC05560284

 MMsINC code: MMs01623300
Type: Neutral
Formula: C21H22F3N3O3
SMILES:   FC(F)(F)c1cc(Nc2ncccc2C(OCC(=O)N2CC(CCC2)C)=O)ccc1
InChI:   InChI=1/C21H22F3N3O3/c1-14-5-4-10-27(12-14)18(28)13-30-20(29)17-8-3-9-25-19(17)26-16-7-2-6-15(11-16)21(22,23)24/h2-3,6-9,11,14H,4-5,10,12-13H2,1H3,(H,25,26)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.419 g/mol  logS: -4.5191  SlogP: 4.5708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236246  Sterimol/B1: 3.07032  Sterimol/B2: 3.99681  Sterimol/B3: 6.0332
  Sterimol/B4: 6.28496  Sterimol/L: 19.6909 
 
 Surface and Volume Properties
  Accessible surface: 681.229  Positive charged surface: 407.821  Negative charged surface: 273.408  Volume: 372.5
  Hydrophobic surface: 475.156  Hydrophilic surface: 206.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.