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NANOSIN-ZINC01509669

 MMsINC code: MMs02196356
Type: Neutral
Formula: C21H22N2O3
SMILES:   O(Cc1ccccc1)c1nc(OCc2ccccc2)ncc1C(O)(C)C
InChI:   InChI=1/C21H22N2O3/c1-21(2,24)18-13-22-20(26-15-17-11-7-4-8-12-17)23-19(18)25-14-16-9-5-3-6-10-16/h3-13,24H,14-15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.418 g/mol  logS: -5.26274  SlogP: 4.7063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805041  Sterimol/B1: 2.47564  Sterimol/B2: 3.50011  Sterimol/B3: 4.88
  Sterimol/B4: 7.69252  Sterimol/L: 17.874 
 
 Surface and Volume Properties
  Accessible surface: 650.417  Positive charged surface: 411.21  Negative charged surface: 239.207  Volume: 349.5
  Hydrophobic surface: 529.983  Hydrophilic surface: 120.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.