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COMGENEX-ZINC06874130

 MMsINC code: MMs01220758
Type: Neutral
Formula: C21H20F3N3O3
SMILES:   FC(F)(F)c1cc(ccc1)CNC(=O)CNC(=O)C1ON=C(C1)c1ccc(cc1)C
InChI:   InChI=1/C21H20F3N3O3/c1-13-5-7-15(8-6-13)17-10-18(30-27-17)20(29)26-12-19(28)25-11-14-3-2-4-16(9-14)21(22,23)24/h2-9,18H,10-12H2,1H3,(H,25,28)(H,26,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.403 g/mol  logS: -5.59161  SlogP: 3.51732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018962  Sterimol/B1: 2.52182  Sterimol/B2: 3.2388  Sterimol/B3: 3.53564
  Sterimol/B4: 6.74455  Sterimol/L: 23.1845 
 
 Surface and Volume Properties
  Accessible surface: 709.498  Positive charged surface: 363.313  Negative charged surface: 346.185  Volume: 368.5
  Hydrophobic surface: 455.141  Hydrophilic surface: 254.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.