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FDA-ZINC04198852

 MMsINC code: MMs01727520
Type: Ionized
Formula: C37H42N2O6+2
SMILES:   O1c2cc3C([NH+](CCc3cc2OC)C)Cc2ccc(Oc3c4C([N+](CCc4cc(OC)c3O)
(C)C)Cc3cc1c(O)cc3)cc2
InChI:   InChI=1/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+2/t28-,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 610.751 g/mol  logS: -6.29627  SlogP: 5.47478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746743  Sterimol/B1: 2.08541  Sterimol/B2: 3.88733  Sterimol/B3: 4.77886
  Sterimol/B4: 10.9834  Sterimol/L: 18.4406 
 
 Surface and Volume Properties
  Accessible surface: 838.144  Positive charged surface: 668.409  Negative charged surface: 169.735  Volume: 598.875
  Hydrophobic surface: 705.599  Hydrophilic surface: 132.545
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs01727519
FDA-ZINC04198852