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PEAKDALE-ZINC01502807

 MMsINC code: MMs02612933
Type: Neutral
Formula: C20H18F3N5O2
SMILES:   FC(F)(F)c1cc(NC(=O)N2CCC(CC2)c2onc(n2)-c2ccncc2)ccc1
InChI:   InChI=1/C20H18F3N5O2/c21-20(22,23)15-2-1-3-16(12-15)25-19(29)28-10-6-14(7-11-28)18-26-17(27-30-18)13-4-8-24-9-5-13/h1-5,8-9,12,14H,6-7,10-11H2,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.391 g/mol  logS: -5.17577  SlogP: 4.8734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418486  Sterimol/B1: 2.28446  Sterimol/B2: 3.58733  Sterimol/B3: 5.04353
  Sterimol/B4: 5.99009  Sterimol/L: 20.9362 
 
 Surface and Volume Properties
  Accessible surface: 665.231  Positive charged surface: 383.806  Negative charged surface: 281.426  Volume: 354.875
  Hydrophobic surface: 466.913  Hydrophilic surface: 198.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.