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IBS-ZINC01775638

 MMsINC code: MMs01774138
Type: Neutral
Formula: C25H26N2O6
SMILES:   O(C(=O)c1cc(Nc2c3cc(ccc3ncc2C(OCC)=O)C(OCC)=O)ccc1)CCC
InChI:   InChI=1/C25H26N2O6/c1-4-12-33-24(29)16-8-7-9-18(13-16)27-22-19-14-17(23(28)31-5-2)10-11-21(19)26-15-20(22)25(30)32-6-3/h7-11,13-15H,4-6,12H2,1-3H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.857 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: 0.0531713  Sterimol/B1: 3.50093  Sterimol/B2: 4.51291  Sterimol/B3: 5.09755
  Sterimol/B4: 12.8041  Sterimol/L: 18.6964 
 
 Surface and Volume Properties
  Accessible surface: 802.664  Positive charged surface: 558.485  Negative charged surface: 241.749  Volume: 429.75
  Hydrophobic surface: 600.448  Hydrophilic surface: 202.216
 
 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.