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NCID-ZINC01586979

 MMsINC code: MMs02242921
Type: Neutral
Formula: C20H19N3O6
SMILES:   O1c2cc(C(Nc3ncccn3)c3cc(OC)c(O)c(OC)c3)c(O)cc2OC1
InChI:   InChI=1/C20H19N3O6/c1-26-16-6-11(7-17(27-2)19(16)25)18(23-20-21-4-3-5-22-20)12-8-14-15(9-13(12)24)29-10-28-14/h3-9,18,24-25H,10H2,1-2H3,(H,21,22,23)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.387 g/mol  logS: -3.5537  SlogP: 2.9307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.475486  Sterimol/B1: 2.37863  Sterimol/B2: 3.92258  Sterimol/B3: 8.38358
  Sterimol/B4: 8.73334  Sterimol/L: 13.698 
 
 Surface and Volume Properties
  Accessible surface: 643.282  Positive charged surface: 500.285  Negative charged surface: 142.997  Volume: 352.875
  Hydrophobic surface: 462.606  Hydrophilic surface: 180.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.