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PUBCHEM-ZINC04172360

 MMsINC code: MMs03095868
Type: Neutral
Formula: C28H26F4N4O
SMILES:   Fc1cc(ccc1)C(CC(=O)N1CCN(CC1)c1cc(ccc1)C(F)(F)F)c1n2c(nc1)C(
=CC=C2)C
InChI:   InChI=1/C28H26F4N4O/c1-19-5-4-10-36-25(18-33-27(19)36)24(20-6-2-8-22(29)15-20)17-26(37)35-13-11-34(12-14-35)23-9-3-7-21(16-23)28(30,31)32/h2-10,15-16,18,24H,11-14,17H2,1H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.535 g/mol  logS: -5.6337  SlogP: 6.1109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798839  Sterimol/B1: 2.41578  Sterimol/B2: 4.4667  Sterimol/B3: 5.56438
  Sterimol/B4: 9.48685  Sterimol/L: 20.3414 
 
 Surface and Volume Properties
  Accessible surface: 778.499  Positive charged surface: 426.147  Negative charged surface: 352.352  Volume: 459
  Hydrophobic surface: 631.236  Hydrophilic surface: 147.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.