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PUBCHEM-ZINC04681451

 MMsINC code: MMs03155297
Type: Neutral
Formula: C26H36N2O3
SMILES:   O(Cc1ccccc1)c1ccc(NC(=O)CCCC(=O)NC(CCCCCC)C)cc1
InChI:   InChI=1/C26H36N2O3/c1-3-4-5-7-11-21(2)27-25(29)14-10-15-26(30)28-23-16-18-24(19-17-23)31-20-22-12-8-6-9-13-22/h6,8-9,12-13,16-19,21H,3-5,7,10-11,14-15,20H2,1-2H3,(H,27,29)(H,28,30)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.585 g/mol  logS: -6.4605  SlogP: 6.1159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285487  Sterimol/B1: 1.969  Sterimol/B2: 4.09704  Sterimol/B3: 4.44205
  Sterimol/B4: 9.72618  Sterimol/L: 26.7578 
 
 Surface and Volume Properties
  Accessible surface: 849.512  Positive charged surface: 587.453  Negative charged surface: 262.06  Volume: 449.875
  Hydrophobic surface: 716.352  Hydrophilic surface: 133.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.