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ENAMINE-ZINC03277675

 MMsINC code: MMs01346122
Type: Neutral
Formula: C26H18F6N6O
SMILES:   FC(F)(F)c1ccc(nc1)N1C=CN(C(=O)c2cc(ccc2)C)C1c1nccn1-c1ncc(cc
1)C(F)(F)F
InChI:   InChI=1/C26H18F6N6O/c1-16-3-2-4-17(13-16)24(39)38-12-11-37(21-8-6-19(15-35-21)26(30,31)32)23(38)22-33-9-10-36(22)20-7-5-18(14-34-20)25(27,28)29/h2-15,23H,1H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=220.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.459 g/mol  logS: -5.83073  SlogP: 6.85922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147898  Sterimol/B1: 4.12908  Sterimol/B2: 5.24816  Sterimol/B3: 6.52521
  Sterimol/B4: 6.55458  Sterimol/L: 17.164 
 
 Surface and Volume Properties
  Accessible surface: 691.77  Positive charged surface: 301.066  Negative charged surface: 390.704  Volume: 439.875
  Hydrophobic surface: 425.899  Hydrophilic surface: 265.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.