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PUBCHEM-ZINC00735991

 MMsINC code: MMs02734490
Type: Neutral
Formula: C30H26F3N5O2
SMILES:   FC(F)(F)c1ccccc1NC(=O)Nc1cc(C(=O)NCc2cccnc2)c(N2CCc3c(C2)ccc
c3)cc1
InChI:   InChI=1/C30H26F3N5O2/c31-30(32,33)25-9-3-4-10-26(25)37-29(40)36-23-11-12-27(38-15-13-21-7-1-2-8-22(21)19-38)24(16-23)28(39)35-18-20-6-5-14-34-17-20/h1-12,14,16-17H,13,15,18-19H2,(H,35,39)(H2,36,37,40)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 545.565 g/mol  logS: -6.84367  SlogP: 7.08137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772905  Sterimol/B1: 2.097  Sterimol/B2: 3.94459  Sterimol/B3: 4.44492
  Sterimol/B4: 13.7504  Sterimol/L: 20.1814 
 
 Surface and Volume Properties
  Accessible surface: 851.527  Positive charged surface: 496.174  Negative charged surface: 355.353  Volume: 488.75
  Hydrophobic surface: 656.371  Hydrophilic surface: 195.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.