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FDA-ZINC04198852

 MMsINC code: MMs01727519
Type: Neutral
Formula: C37H41N2O6+
SMILES:   O1c2cc3C(N(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+1/t28-,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=305.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 609.743 g/mol  logS: -6.32066  SlogP: 6.89188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599191  Sterimol/B1: 2.63595  Sterimol/B2: 3.37787  Sterimol/B3: 5.31542
  Sterimol/B4: 10.3817  Sterimol/L: 17.9909 
 
 Surface and Volume Properties
  Accessible surface: 820.343  Positive charged surface: 668.651  Negative charged surface: 151.692  Volume: 581.875
  Hydrophobic surface: 707.214  Hydrophilic surface: 113.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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


MMs01727520
FDA-ZINC04198852