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ASINEX-ZINC04712803

 MMsINC code: MMs00362239
Type: Neutral
Formula: C22H28N2O4
SMILES:   O(C)c1cc(ccc1)C(=O)NCCCCCCNC(=O)c1cc(OC)ccc1
InChI:   InChI=1/C22H28N2O4/c1-27-19-11-7-9-17(15-19)21(25)23-13-5-3-4-6-14-24-22(26)18-10-8-12-20(16-18)28-2/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,23,25)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -4.37932  SlogP: 3.424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.004343  Sterimol/B1: 2.3747  Sterimol/B2: 2.37858  Sterimol/B3: 3.89964
  Sterimol/B4: 4.71194  Sterimol/L: 27.756 
 
 Surface and Volume Properties
  Accessible surface: 749.765  Positive charged surface: 529.27  Negative charged surface: 220.495  Volume: 389.625
  Hydrophobic surface: 642.617  Hydrophilic surface: 107.148
 
 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.