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OTAVA-ZINC04291170

 MMsINC code: MMs02583509
Type: Neutral
Formula: C26H26N2O5
SMILES:   O(CC(=O)Nc1ccc(cc1)C(OCC)=O)c1ccc(cc1)C(=O)NCCc1ccccc1
InChI:   InChI=1/C26H26N2O5/c1-2-32-26(31)21-8-12-22(13-9-21)28-24(29)18-33-23-14-10-20(11-15-23)25(30)27-17-16-19-6-4-3-5-7-19/h3-15H,2,16-18H2,1H3,(H,27,30)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.503 g/mol  logS: -6.11613  SlogP: 3.85327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116244  Sterimol/B1: 2.37043  Sterimol/B2: 2.94442  Sterimol/B3: 4.19061
  Sterimol/B4: 6.66167  Sterimol/L: 29.2387 
 
 Surface and Volume Properties
  Accessible surface: 816.441  Positive charged surface: 502.396  Negative charged surface: 314.045  Volume: 433.75
  Hydrophobic surface: 657.295  Hydrophilic surface: 159.146
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.