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NANOSIN-ZINC04257036

 MMsINC code: MMs02205136
Type: Neutral
Formula: C22H26N2O7
SMILES:   O1CCOc2cc(NC(=O)C)ccc2OCCOc2cc(NC(=O)C)ccc2OCC1
InChI:   InChI=1/C22H26N2O7/c1-15(25)23-17-4-6-20-21(13-17)30-10-8-27-7-9-28-19-5-3-18(24-16(2)26)14-22(19)31-12-11-29-20/h3-6,13-14H,7-12H2,1-2H3,(H,23,25)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.457 g/mol  logS: -4.09112  SlogP: 2.849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325799  Sterimol/B1: 2.27634  Sterimol/B2: 2.68374  Sterimol/B3: 4.26201
  Sterimol/B4: 8.55399  Sterimol/L: 21.6732 
 
 Surface and Volume Properties
  Accessible surface: 696.461  Positive charged surface: 501.84  Negative charged surface: 194.621  Volume: 401.875
  Hydrophobic surface: 571.332  Hydrophilic surface: 125.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.