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NCID-ZINC05201559

 MMsINC code: MMs02447558
Type: Ionized
Formula: C34H36N2O6+2
SMILES:   O1c2c3C([NH2+]CCc3cc(OC)c2O)Cc2ccc(Oc3cc(CC4[NH2+]CCc5cc(OC)
c1cc45)ccc3O)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/p+2/t25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 568.67 g/mol  logS: -6.14036  SlogP: 4.01048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207373  Sterimol/B1: 2.45582  Sterimol/B2: 2.9709  Sterimol/B3: 7.75446
  Sterimol/B4: 10.5774  Sterimol/L: 15.652 
 
 Surface and Volume Properties
  Accessible surface: 774.78  Positive charged surface: 608.037  Negative charged surface: 166.742  Volume: 545.75
  Hydrophobic surface: 626.008  Hydrophilic surface: 148.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02447557
NCID-ZINC05201559