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NCID-ZINC06017976

 MMsINC code: MMs02517313
Type: Ionized
Formula: C38H46N2O6+2
SMILES:   O(c1cc(ccc1O)CC1[NH+](CCc2c1cc(OC)c(OC)c2)C)c1cc2c(cc1OC)CC[
NH+](C)C2Cc1ccc(OC)cc1
InChI:   InChI=1/C38H44N2O6/c1-39-15-14-27-21-36(44-5)38(23-30(27)31(39)17-24-7-10-28(42-3)11-8-24)46-34-19-25(9-12-33(34)41)18-32-29-22-37(45-6)35(43-4)20-26(29)13-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/p+2/t31-,32-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 626.794 g/mol  logS: -6.72776  SlogP: 4.11898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.399141  Sterimol/B1: 5.75718  Sterimol/B2: 6.02094  Sterimol/B3: 6.8875
  Sterimol/B4: 8.29889  Sterimol/L: 16.8357 
 
 Surface and Volume Properties
  Accessible surface: 840.415  Positive charged surface: 685.876  Negative charged surface: 154.539  Volume: 632
  Hydrophobic surface: 730.53  Hydrophilic surface: 109.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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
  search links for this molecule:  
   
Parent related molecule:


MMs02517312
NCID-ZINC06017976