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NCID-ZINC01587175

 MMsINC code: MMs02243098
Type: Neutral
Formula: C24H23N3O8
SMILES:   O1c2cc(C(Nc3ncccn3)c3cc(OC)c(OC(=O)C)c(OC)c3)c(OC(=O)C)cc2OC
1
InChI:   InChI=1/C24H23N3O8/c1-13(28)34-17-11-19-18(32-12-33-19)10-16(17)22(27-24-25-6-5-7-26-24)15-8-20(30-3)23(35-14(2)29)21(9-15)31-4/h5-11,22H,12H2,1-4H3,(H,25,26,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.461 g/mol  logS: -4.98464  SlogP: 3.3701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.345176  Sterimol/B1: 2.06024  Sterimol/B2: 4.93023  Sterimol/B3: 6.97803
  Sterimol/B4: 9.99294  Sterimol/L: 16.5037 
 
 Surface and Volume Properties
  Accessible surface: 730.94  Positive charged surface: 528.641  Negative charged surface: 202.299  Volume: 430
  Hydrophobic surface: 575.603  Hydrophilic surface: 155.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.