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ASINEX-ZINC04240752

 MMsINC code: MMs00321264
Type: Neutral
Formula: C26H28N2O3
SMILES:   o1cccc1C(=O)N(C(C(=O)NC1CCCC1)c1ccccc1)CCc1ccccc1
InChI:   InChI=1/C26H28N2O3/c29-25(27-22-14-7-8-15-22)24(21-12-5-2-6-13-21)28(26(30)23-16-9-19-31-23)18-17-20-10-3-1-4-11-20/h1-6,9-13,16,19,22,24H,7-8,14-15,17-18H2,(H,27,29)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -5.90235  SlogP: 4.86007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183824  Sterimol/B1: 3.27731  Sterimol/B2: 3.58381  Sterimol/B3: 6.96025
  Sterimol/B4: 9.02905  Sterimol/L: 17.182 
 
 Surface and Volume Properties
  Accessible surface: 683.332  Positive charged surface: 409.84  Negative charged surface: 273.492  Volume: 417.75
  Hydrophobic surface: 642.47  Hydrophilic surface: 40.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.