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IBS-ZINC04027702

 MMsINC code: MMs01875377
Type: Neutral
Formula: C24H15N3O4
SMILES:   O=C/1Nc2c(cccc2)\C\1=C/C1=Nc2c(cccc2)C(=O)N1c1ccc(cc1)C(O)=O
InChI:   InChI=1/C24H15N3O4/c28-22-18(16-5-1-3-7-19(16)26-22)13-21-25-20-8-4-2-6-17(20)23(29)27(21)15-11-9-14(10-12-15)24(30)31/h1-13H,(H,26,28)(H,30,31)/b18-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.401 g/mol  logS: -6.51296  SlogP: 4.1109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732464  Sterimol/B1: 2.5272  Sterimol/B2: 3.14912  Sterimol/B3: 4.28146
  Sterimol/B4: 10.8502  Sterimol/L: 16.4201 
 
 Surface and Volume Properties
  Accessible surface: 628.43  Positive charged surface: 339.118  Negative charged surface: 289.312  Volume: 363.75
  Hydrophobic surface: 411.726  Hydrophilic surface: 216.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01875378
IBS-ZINC04027702