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IBS-ZINC02337695

 MMsINC code: MMs01836336
Type: Neutral
Formula: C28H25N3O4
SMILES:   O(Cc1ccccc1)c1ccc(NC(=O)\C=C(\NNC(=O)c2cc3c(cc2O)cccc3)/C)cc
1
InChI:   InChI=1/C28H25N3O4/c1-19(30-31-28(34)25-16-21-9-5-6-10-22(21)17-26(25)32)15-27(33)29-23-11-13-24(14-12-23)35-18-20-7-3-2-4-8-20/h2-17,30,32H,18H2,1H3,(H,29,33)(H,31,34)/b19-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.525 g/mol  logS: -7.13767  SlogP: 5.1677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134449  Sterimol/B1: 2.37732  Sterimol/B2: 3.36366  Sterimol/B3: 3.85887
  Sterimol/B4: 9.45816  Sterimol/L: 24.4687 
 
 Surface and Volume Properties
  Accessible surface: 803.143  Positive charged surface: 447.782  Negative charged surface: 345.911  Volume: 447.625
  Hydrophobic surface: 671.805  Hydrophilic surface: 131.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01836337
IBS-ZINC02337695