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NCID-ZINC06018399

 MMsINC code: MMs02517530
Type: Neutral
Formula: C21H31F3N2O3
SMILES:   FC(F)(F)CNC(Cc1ccccc1)C(=O)NC(C(CC)C)C(OC(C)(C)C)=O
InChI:   InChI=1/C21H31F3N2O3/c1-6-14(2)17(19(28)29-20(3,4)5)26-18(27)16(25-13-21(22,23)24)12-15-10-8-7-9-11-15/h7-11,14,16-17,25H,6,12-13H2,1-5H3,(H,26,27)/t14-,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.484 g/mol  logS: -5.07818  SlogP: 4.04207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943101  Sterimol/B1: 2.21728  Sterimol/B2: 2.29205  Sterimol/B3: 5.42725
  Sterimol/B4: 9.02588  Sterimol/L: 16.8306 
 
 Surface and Volume Properties
  Accessible surface: 684.05  Positive charged surface: 402.149  Negative charged surface: 281.902  Volume: 398.375
  Hydrophobic surface: 465.613  Hydrophilic surface: 218.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.