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IBS-ZINC02385895

 MMsINC code: MMs01848484
Type: Tautomer
Formula: C32H28N2O5
SMILES:   O(Cc1ccccc1C)c1ccc(cc1)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1cc(O
C)ccc1
InChI:   InChI=1/C32H28N2O5/c1-21-7-3-4-9-25(21)20-39-26-14-12-23(13-15-26)30(35)28-29(24-10-5-11-27(17-24)38-2)34(32(37)31(28)36)19-22-8-6-16-33-18-22/h3-18,28-29H,19-20H2,1-2H3/t28-,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.585 g/mol  logS: -6.61328  SlogP: 5.75762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890003  Sterimol/B1: 2.2289  Sterimol/B2: 4.8384  Sterimol/B3: 6.96178
  Sterimol/B4: 7.05127  Sterimol/L: 20.6159 
 
 Surface and Volume Properties
  Accessible surface: 762.415  Positive charged surface: 489.529  Negative charged surface: 272.886  Volume: 496.125
  Hydrophobic surface: 636.565  Hydrophilic surface: 125.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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:


MMs01848482
IBS-ZINC02385895