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ASINEX-ZINC00847201

 MMsINC code: MMs00190867
Type: Neutral
Formula: C23H30N2O5
SMILES:   O1CCN(CC1)c1ccc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)cc1
InChI:   InChI=1/C23H30N2O5/c1-4-28-20-15-17(16-21(29-5-2)22(20)30-6-3)23(26)24-18-7-9-19(10-8-18)25-11-13-27-14-12-25/h7-10,15-16H,4-6,11-14H2,1-3H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.502 g/mol  logS: -4.70653  SlogP: 3.9716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271749  Sterimol/B1: 2.47966  Sterimol/B2: 3.27826  Sterimol/B3: 3.43093
  Sterimol/B4: 11.7241  Sterimol/L: 20.5233 
 
 Surface and Volume Properties
  Accessible surface: 753.662  Positive charged surface: 563.449  Negative charged surface: 190.213  Volume: 408.375
  Hydrophobic surface: 610.149  Hydrophilic surface: 143.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.