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IBS-ZINC01788035

 MMsINC code: MMs01774952
Type: Neutral
Formula: C34H34N2O3
SMILES:   O(Cc1cc(ccc1OC)C1NCCc2c1[nH]c1c2cc(OCc2ccccc2)cc1)c1c(cccc1C
)C
InChI:   InChI=1/C34H34N2O3/c1-22-8-7-9-23(2)34(22)39-21-26-18-25(12-15-31(26)37-3)32-33-28(16-17-35-32)29-19-27(13-14-30(29)36-33)38-20-24-10-5-4-6-11-24/h4-15,18-19,32,35-36H,16-17,20-21H2,1-3H3/t32-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.657 g/mol  logS: -7.52785  SlogP: 7.81471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901909  Sterimol/B1: 3.1518  Sterimol/B2: 5.40391  Sterimol/B3: 5.84694
  Sterimol/B4: 9.27263  Sterimol/L: 23.6883 
 
 Surface and Volume Properties
  Accessible surface: 894.119  Positive charged surface: 580.778  Negative charged surface: 307.187  Volume: 523.75
  Hydrophobic surface: 850.609  Hydrophilic surface: 43.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01774953
IBS-ZINC01788035