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IBS-ZINC01775641

 MMsINC code: MMs01774140
Type: Neutral
Formula: C25H26N2O6
SMILES:   O(C(=O)c1ccc(Nc2c3cc(ccc3ncc2C(OCC)=O)C(OCC)=O)cc1)CCC
InChI:   InChI=1/C25H26N2O6/c1-4-13-33-23(28)16-7-10-18(11-8-16)27-22-19-14-17(24(29)31-5-2)9-12-21(19)26-15-20(22)25(30)32-6-3/h7-12,14-15H,4-6,13H2,1-3H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.491 g/mol  logS: -5.92233  SlogP: 4.8986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121135  Sterimol/B1: 2.41448  Sterimol/B2: 2.81228  Sterimol/B3: 6.56754
  Sterimol/B4: 13.786  Sterimol/L: 18.4853 
 
 Surface and Volume Properties
  Accessible surface: 801.609  Positive charged surface: 549.268  Negative charged surface: 248.97  Volume: 430
  Hydrophobic surface: 595.687  Hydrophilic surface: 205.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.