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IBS-ZINC02136268

 MMsINC code: MMs01793944
Type: Neutral
Formula: C24H19N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)C(C(=O)NC(C(O)=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H19N3O4/c28-22(26-20(24(30)31)16-9-3-1-4-10-16)21(17-11-5-2-6-12-17)27-15-25-19-14-8-7-13-18(19)23(27)29/h1-15,20-21H,(H,26,28)(H,30,31)/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.433 g/mol  logS: -5.68595  SlogP: 3.6766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142006  Sterimol/B1: 2.73778  Sterimol/B2: 3.49915  Sterimol/B3: 6.50762
  Sterimol/B4: 8.25013  Sterimol/L: 17.9392 
 
 Surface and Volume Properties
  Accessible surface: 661.708  Positive charged surface: 361.638  Negative charged surface: 300.07  Volume: 384
  Hydrophobic surface: 510.771  Hydrophilic surface: 150.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01793945
IBS-ZINC02136268