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IBS-ZINC02335579

 MMsINC code: MMs01835778
Type: Tautomer
Formula: C31H26N2O5
SMILES:   O(Cc1ccccc1)c1ccc(cc1C)/C(/O)=C\1/C(N(Cc2cccnc2)C(=O)C/1=O)c
1ccc(O)cc1
InChI:   InChI=1/C31H26N2O5/c1-20-16-24(11-14-26(20)38-19-21-6-3-2-4-7-21)29(35)27-28(23-9-12-25(34)13-10-23)33(31(37)30(27)36)18-22-8-5-15-32-17-22/h2-17,28,34-35H,18-19H2,1H3/b29-27-/t28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.558 g/mol  logS: -5.98916  SlogP: 5.92482  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164479  Sterimol/B1: 2.3929  Sterimol/B2: 4.16485  Sterimol/B3: 6.98493
  Sterimol/B4: 10.1709  Sterimol/L: 18.6613 
 
 Surface and Volume Properties
  Accessible surface: 778.502  Positive charged surface: 468.371  Negative charged surface: 310.131  Volume: 475.75
  Hydrophobic surface: 594.82  Hydrophilic surface: 183.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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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Parent related molecule:


MMs01835777
IBS-ZINC02335579