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PUBCHEM-ZINC04186279

 MMsINC code: MMs03097188
Type: Neutral
Formula: C31H31F3N4O
SMILES:   FC(F)(F)c1cc(N2CCN(CC2)C(=O)c2n(nc(c2)-c2cc(C)c(cc2)C)-c2cc(
ccc2C)C)ccc1
InChI:   InChI=1/C31H31F3N4O/c1-20-8-9-22(3)28(16-20)38-29(19-27(35-38)24-11-10-21(2)23(4)17-24)30(39)37-14-12-36(13-15-37)26-7-5-6-25(18-26)31(32,33)34/h5-11,16-19H,12-15H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=228.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.61 g/mol  logS: -8.6364  SlogP: 7.06568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074799  Sterimol/B1: 2.18952  Sterimol/B2: 2.77793  Sterimol/B3: 6.3883
  Sterimol/B4: 12.7971  Sterimol/L: 18.7408 
 
 Surface and Volume Properties
  Accessible surface: 842.369  Positive charged surface: 461.319  Negative charged surface: 381.049  Volume: 500.375
  Hydrophobic surface: 694.799  Hydrophilic surface: 147.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.