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PUBCHEM-ZINC06229578

 MMsINC code: MMs03624511
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.827 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: 0.0674027  Sterimol/B1: 2.45633  Sterimol/B2: 3.86819  Sterimol/B3: 3.90144
  Sterimol/B4: 8.49275  Sterimol/L: 18.5877 
 
 Surface and Volume Properties
  Accessible surface: 648.528  Positive charged surface: 439.077  Negative charged surface: 209.451  Volume: 355.5
  Hydrophobic surface: 483.264  Hydrophilic surface: 165.264
 
 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.