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CHEMBRIDGE-ZINC02902294

 MMsINC code: MMs00739401
Type: Neutral
Formula: C21H24N2O3
SMILES:   O(c1c([nH]nc1C)-c1cc(CC)c(OCCC)cc1O)c1ccccc1
InChI:   InChI=1/C21H24N2O3/c1-4-11-25-19-13-18(24)17(12-15(19)5-2)20-21(14(3)22-23-20)26-16-9-7-6-8-10-16/h6-10,12-13,24H,4-5,11H2,1-3H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -5.2053  SlogP: 5.23419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20749  Sterimol/B1: 3.4647  Sterimol/B2: 4.06303  Sterimol/B3: 6.16313
  Sterimol/B4: 6.93101  Sterimol/L: 16.3204 
 
 Surface and Volume Properties
  Accessible surface: 650.718  Positive charged surface: 432.08  Negative charged surface: 218.637  Volume: 354.125
  Hydrophobic surface: 513.154  Hydrophilic surface: 137.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.