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NCID-ZINC05201559

 MMsINC code: MMs02447557
Type: Neutral
Formula: C34H34N2O6
SMILES:   O1c2c3C(NCCc3cc(OC)c2O)Cc2ccc(Oc3cc(CC4NCCc5cc(OC)c1cc45)ccc
3O)cc2
InChI:   InChI=1/C34H34N2O6/c1-39-29-16-21-9-11-35-25-14-20-5-8-27(37)28(15-20)41-23-6-3-19(4-7-23)13-26-32-22(10-12-36-26)17-31(40-2)33(38)34(32)42-30(29)18-24(21)25/h3-8,15-18,25-26,35-38H,9-14H2,1-2H3/t25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=243.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 566.654 g/mol  logS: -6.18914  SlogP: 6.06288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981591  Sterimol/B1: 2.3396  Sterimol/B2: 2.86657  Sterimol/B3: 5.74346
  Sterimol/B4: 9.69252  Sterimol/L: 17.2432 
 
 Surface and Volume Properties
  Accessible surface: 783.005  Positive charged surface: 588.113  Negative charged surface: 194.892  Volume: 531
  Hydrophobic surface: 648.839  Hydrophilic surface: 134.166
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02447558
NCID-ZINC05201559