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PUBCHEM-ZINC01073436

 MMsINC code: MMs02764350
Type: Ionized
Formula: C24H18N3O3-
SMILES:   O=C(Nc1ccc(cc1)CC(=O)[O-])c1cc(nc2c1cc(cc2)C)-c1cccnc1
InChI:   InChI=1/C24H19N3O3/c1-15-4-9-21-19(11-15)20(13-22(27-21)17-3-2-10-25-14-17)24(30)26-18-7-5-16(6-8-18)12-23(28)29/h2-11,13-14H,12H2,1H3,(H,26,30)(H,28,29)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.426 g/mol  logS: -5.84569  SlogP: 3.14989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383063  Sterimol/B1: 2.45997  Sterimol/B2: 3.36038  Sterimol/B3: 3.88029
  Sterimol/B4: 10.2147  Sterimol/L: 19.2875 
 
 Surface and Volume Properties
  Accessible surface: 678.619  Positive charged surface: 373.348  Negative charged surface: 295.985  Volume: 378.5
  Hydrophobic surface: 518.099  Hydrophilic surface: 160.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02764349
PUBCHEM-ZINC01073436