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NCID-ZINC01584835

 MMsINC code: MMs02241379
Type: Neutral
Formula: C26H23N3O5
SMILES:   O(C)c1cc2c(ncc(COC(=O)Nc3ccccc3)c2COC(=O)Nc2ccccc2)cc1
InChI:   InChI=1/C26H23N3O5/c1-32-21-12-13-24-22(14-21)23(17-34-26(31)29-20-10-6-3-7-11-20)18(15-27-24)16-33-25(30)28-19-8-4-2-5-9-19/h2-15H,16-17H2,1H3,(H,28,30)(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.486 g/mol  logS: -6.11742  SlogP: 6.2736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447157  Sterimol/B1: 3.08888  Sterimol/B2: 3.43102  Sterimol/B3: 4.10968
  Sterimol/B4: 13.0467  Sterimol/L: 20.028 
 
 Surface and Volume Properties
  Accessible surface: 790.651  Positive charged surface: 494.253  Negative charged surface: 290.709  Volume: 427.75
  Hydrophobic surface: 642.478  Hydrophilic surface: 148.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.