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ANALYTICONDISCOVERY-ZINC03839231

 MMsINC code: MMs00026456
Type: Neutral
Formula: C28H25N3O6
SMILES:   O1c2cc(ccc2OC1)-c1cc2c(NC(=O)C3N(CC(NC(=O)Cc4ccccc4OC)C3)C2=
O)cc1
InChI:   InChI=1/C28H25N3O6/c1-35-23-5-3-2-4-18(23)12-26(32)29-19-13-22-27(33)30-21-8-6-16(10-20(21)28(34)31(22)14-19)17-7-9-24-25(11-17)37-15-36-24/h2-11,19,22H,12-15H2,1H3,(H,29,32)(H,30,33)/t19-,22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.523 g/mol  logS: -6.56036  SlogP: 2.98497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441032  Sterimol/B1: 2.41099  Sterimol/B2: 3.19701  Sterimol/B3: 7.01753
  Sterimol/B4: 8.59511  Sterimol/L: 22.5564 
 
 Surface and Volume Properties
  Accessible surface: 788.791  Positive charged surface: 511.343  Negative charged surface: 266.863  Volume: 453
  Hydrophobic surface: 601.144  Hydrophilic surface: 187.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.