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NANOSIN-ZINC04420565

 MMsINC code: MMs02206566
Type: Neutral
Formula: C26H32N2O6
SMILES:   O(CC(O)CNc1ccc(OC)cc1)c1ccc(OCC(O)CNc2ccc(OC)cc2)cc1
InChI:   InChI=1/C26H32N2O6/c1-31-23-7-3-19(4-8-23)27-15-21(29)17-33-25-11-13-26(14-12-25)34-18-22(30)16-28-20-5-9-24(32-2)10-6-20/h3-14,21-22,27-30H,15-18H2,1-2H3/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.55 g/mol  logS: -4.36292  SlogP: 3.4074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00786394  Sterimol/B1: 2.25165  Sterimol/B2: 3.1589  Sterimol/B3: 3.81124
  Sterimol/B4: 11.5125  Sterimol/L: 25.3697 
 
 Surface and Volume Properties
  Accessible surface: 863.508  Positive charged surface: 605.85  Negative charged surface: 257.658  Volume: 461.75
  Hydrophobic surface: 715.28  Hydrophilic surface: 148.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.