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IBS-ZINC01777785

 MMsINC code: MMs01774284
Type: Neutral
Formula: C26H28N2O4
SMILES:   O(C(=O)c1ccc(Nc2c3cc(ccc3ncc2C(OCC)=O)C)cc1)C1CCCCC1
InChI:   InChI=1/C26H28N2O4/c1-3-31-26(30)22-16-27-23-14-9-17(2)15-21(23)24(22)28-19-12-10-18(11-13-19)25(29)32-20-7-5-4-6-8-20/h9-16,20H,3-8H2,1-2H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.52 g/mol  logS: -6.62947  SlogP: 5.95302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979091  Sterimol/B1: 2.46164  Sterimol/B2: 3.85385  Sterimol/B3: 5.62661
  Sterimol/B4: 13.167  Sterimol/L: 17.3539 
 
 Surface and Volume Properties
  Accessible surface: 761.954  Positive charged surface: 532.147  Negative charged surface: 226.744  Volume: 424.875
  Hydrophobic surface: 650.51  Hydrophilic surface: 111.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.