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IBS-ZINC02136268

 MMsINC code: MMs01793945
Type: Ionized
Formula: C24H18N3O4-
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)/p-1/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.425 g/mol  logS: -5.9464  SlogP: 2.3419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118916  Sterimol/B1: 2.72906  Sterimol/B2: 3.3841  Sterimol/B3: 6.33264
  Sterimol/B4: 9.75468  Sterimol/L: 16.9114 
 
 Surface and Volume Properties
  Accessible surface: 671.996  Positive charged surface: 334.374  Negative charged surface: 337.622  Volume: 385.25
  Hydrophobic surface: 521.291  Hydrophilic surface: 150.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01793944
IBS-ZINC02136268