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NCID-ZINC06018401

 MMsINC code: MMs02517531
Type: Neutral
Formula: C20H21F3N2O2
SMILES:   FC(F)(F)CNC(Cc1ccccc1)C(=O)NC1c2c(CC1O)cccc2
InChI:   InChI=1/C20H21F3N2O2/c21-20(22,23)12-24-16(10-13-6-2-1-3-7-13)19(27)25-18-15-9-5-4-8-14(15)11-17(18)26/h1-9,16-18,24,26H,10-12H2,(H,25,27)/t16-,17+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.394 g/mol  logS: -4.19164  SlogP: 3.03944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925714  Sterimol/B1: 2.7832  Sterimol/B2: 4.36618  Sterimol/B3: 4.58913
  Sterimol/B4: 7.16193  Sterimol/L: 15.7041 
 
 Surface and Volume Properties
  Accessible surface: 615.387  Positive charged surface: 335.69  Negative charged surface: 279.697  Volume: 341.625
  Hydrophobic surface: 444.478  Hydrophilic surface: 170.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.