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PUBCHEM-ZINC04212330

 MMsINC code: MMs03101503
Type: Neutral
Formula: C29H27F3N4O3
SMILES:   FC(F)(F)c1cc(N2CCN(CC2)C(=O)c2n(nc(c2)-c2ccc(OC)cc2)-c2ccc(O
C)cc2)ccc1
InChI:   InChI=1/C29H27F3N4O3/c1-38-24-10-6-20(7-11-24)26-19-27(36(33-26)22-8-12-25(39-2)13-9-22)28(37)35-16-14-34(15-17-35)23-5-3-4-21(18-23)29(30,31)32/h3-13,18-19H,14-17H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=237.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.554 g/mol  logS: -7.15493  SlogP: 5.8492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780766  Sterimol/B1: 2.38717  Sterimol/B2: 4.38783  Sterimol/B3: 4.6044
  Sterimol/B4: 17.0076  Sterimol/L: 17.36 
 
 Surface and Volume Properties
  Accessible surface: 829.459  Positive charged surface: 507.571  Negative charged surface: 321.888  Volume: 480.375
  Hydrophobic surface: 658.416  Hydrophilic surface: 171.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.