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PEAKDALE-ZINC01499700

 MMsINC code: MMs02611613
Type: Neutral
Formula: C24H15F3N4O2
SMILES:   FC(F)(F)c1ncc(cc1)CNC(=O)c1nc2c(cc1)cncc2-c1oc2c(c1)cccc2
InChI:   InChI=1/C24H15F3N4O2/c25-24(26,27)21-8-5-14(10-29-21)11-30-23(32)18-7-6-16-12-28-13-17(22(16)31-18)20-9-15-3-1-2-4-19(15)33-20/h1-10,12-13H,11H2,(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.404 g/mol  logS: -6.57407  SlogP: 5.9647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639773  Sterimol/B1: 2.18569  Sterimol/B2: 3.55494  Sterimol/B3: 3.76417
  Sterimol/B4: 10.2085  Sterimol/L: 16.7168 
 
 Surface and Volume Properties
  Accessible surface: 644.841  Positive charged surface: 354.738  Negative charged surface: 278.691  Volume: 385
  Hydrophobic surface: 455.37  Hydrophilic surface: 189.471
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.