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PUBCHEM-ZINC01533769

 MMsINC code: MMs02813838
Type: Neutral
Formula: C31H36N4O6
SMILES:   O(C)c1cc(ccc1OC)CCNc1nc(N2CCc3cc(OC)c(OC)cc3C2)c2cc(OC)c(OC)
cc2n1
InChI:   InChI=1/C31H36N4O6/c1-36-24-8-7-19(13-25(24)37-2)9-11-32-31-33-23-17-29(41-6)28(40-5)16-22(23)30(34-31)35-12-10-20-14-26(38-3)27(39-4)15-21(20)18-35/h7-8,13-17H,9-12,18H2,1-6H3,(H,32,33,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 560.651 g/mol  logS: -6.85471  SlogP: 5.16504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897375  Sterimol/B1: 3.20966  Sterimol/B2: 4.63733  Sterimol/B3: 6.83383
  Sterimol/B4: 8.92144  Sterimol/L: 24.3298 
 
 Surface and Volume Properties
  Accessible surface: 946.226  Positive charged surface: 791.419  Negative charged surface: 150.969  Volume: 536.875
  Hydrophobic surface: 838.128  Hydrophilic surface: 108.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.