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NCID-ZINC01658938

 MMsINC code: MMs02296676
Type: Neutral
Formula: C28H20FN3O4
SMILES:   Fc1cc2c3N(C=C(C(O)=O)C2=O)c2c(Oc3c1N1CC(N)CC1)cc1c3c(ccc1c2)
cccc3
InChI:   InChI=1/C28H20FN3O4/c29-21-10-19-24-27(25(21)31-8-7-16(30)12-31)36-23-11-18-15(6-5-14-3-1-2-4-17(14)18)9-22(23)32(24)13-20(26(19)33)28(34)35/h1-6,9-11,13,16H,7-8,12,30H2,(H,34,35)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.483 g/mol  logS: -8.43697  SlogP: 5.0781  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0304376  Sterimol/B1: 3.02826  Sterimol/B2: 3.48029  Sterimol/B3: 3.64848
  Sterimol/B4: 12.4108  Sterimol/L: 16.9716 
 
 Surface and Volume Properties
  Accessible surface: 715.305  Positive charged surface: 422.878  Negative charged surface: 270.284  Volume: 423.25
  Hydrophobic surface: 509.881  Hydrophilic surface: 205.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.