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PUBCHEM-ZINC06229583

 MMsINC code: MMs03624517
Type: Neutral
Formula: C21H22N2O5
SMILES:   O1c2cc(ccc2OC1)CC(=O)NC(C(=O)N1CCc2c(C1)cccc2)CO
InChI:   InChI=1/C21H22N2O5/c24-12-17(21(26)23-8-7-15-3-1-2-4-16(15)11-23)22-20(25)10-14-5-6-18-19(9-14)28-13-27-18/h1-6,9,17,24H,7-8,10-13H2,(H,22,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -3.36339  SlogP: 1.28614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845422  Sterimol/B1: 2.78455  Sterimol/B2: 3.77596  Sterimol/B3: 4.83918
  Sterimol/B4: 6.86719  Sterimol/L: 18.7591 
 
 Surface and Volume Properties
  Accessible surface: 653.258  Positive charged surface: 438.527  Negative charged surface: 214.731  Volume: 353.625
  Hydrophobic surface: 491.043  Hydrophilic surface: 162.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.