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IBS-ZINC02099643

 MMsINC code: MMs01784663
Type: Neutral
Formula: C21H22N2O4
SMILES:   O1CCOc2c1cc(cc2)-c1cn[nH]c1-c1cc(CCC)c(OC)cc1O
InChI:   InChI=1/C21H22N2O4/c1-3-4-14-9-15(17(24)11-19(14)25-2)21-16(12-22-23-21)13-5-6-18-20(10-13)27-8-7-26-18/h5-6,9-12,24H,3-4,7-8H2,1-2H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -5.77142  SlogP: 4.18157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198843  Sterimol/B1: 2.3124  Sterimol/B2: 3.96656  Sterimol/B3: 7.45973
  Sterimol/B4: 7.56074  Sterimol/L: 15.7748 
 
 Surface and Volume Properties
  Accessible surface: 620.269  Positive charged surface: 471.718  Negative charged surface: 148.551  Volume: 351.375
  Hydrophobic surface: 487.595  Hydrophilic surface: 132.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.