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PUBCHEM-ZINC04172723

 MMsINC code: MMs03096023
Type: Neutral
Formula: C28H27F3N4O
SMILES:   FC(F)(F)c1cc(N2CCN(CC2)C(=O)CC(c2ccccc2)c2n3c(nc2)C=C(C=C3)C
)ccc1
InChI:   InChI=1/C28H27F3N4O/c1-20-10-11-35-25(19-32-26(35)16-20)24(21-6-3-2-4-7-21)18-27(36)34-14-12-33(13-15-34)23-9-5-8-22(17-23)28(29,30)31/h2-11,16-17,19,24H,12-15,18H2,1H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.545 g/mol  logS: -5.65217  SlogP: 5.9718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847296  Sterimol/B1: 2.53407  Sterimol/B2: 3.58924  Sterimol/B3: 5.00936
  Sterimol/B4: 10.5316  Sterimol/L: 20.5213 
 
 Surface and Volume Properties
  Accessible surface: 771.638  Positive charged surface: 437.4  Negative charged surface: 334.238  Volume: 454.5
  Hydrophobic surface: 619.117  Hydrophilic surface: 152.521
 
 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: 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.