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CHEMDIV-ZINC00650667

 MMsINC code: MMs00856528
Type: Neutral
Formula: C26H26F2N6O
SMILES:   FC(F)C1n2ncc(c2NC(C1)c1ccc(cc1)C)C(=O)Nc1cn(nc1)Cc1ccccc1C
InChI:   InChI=1/C26H26F2N6O/c1-16-7-9-18(10-8-16)22-11-23(24(27)28)34-25(32-22)21(13-30-34)26(35)31-20-12-29-33(15-20)14-19-6-4-3-5-17(19)2/h3-10,12-13,15,22-24,32H,11,14H2,1-2H3,(H,31,35)/t22-,23-/m1/s1

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Potential Energy
Epot(MMFF94)=156.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.531 g/mol  logS: -5.48505  SlogP: 6.23744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485963  Sterimol/B1: 2.11308  Sterimol/B2: 4.11926  Sterimol/B3: 4.32805
  Sterimol/B4: 11.1695  Sterimol/L: 18.6127 
 
 Surface and Volume Properties
  Accessible surface: 767.443  Positive charged surface: 479.078  Negative charged surface: 288.365  Volume: 441.375
  Hydrophobic surface: 621.457  Hydrophilic surface: 145.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.