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PUBCHEM-ZINC02867578

 MMsINC code: MMs02947115
Type: Ionized
Formula: C24H18N3O3-
SMILES:   O=C(NCc1ccc(cc1)C(=O)[O-])c1cc(nc2c1cc(cc2)C)-c1cccnc1
InChI:   InChI=1/C24H19N3O3/c1-15-4-9-21-19(11-15)20(12-22(27-21)18-3-2-10-25-14-18)23(28)26-13-16-5-7-17(8-6-16)24(29)30/h2-12,14H,13H2,1H3,(H,26,28)(H,29,30)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.426 g/mol  logS: -5.72826  SlogP: 3.16512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066788  Sterimol/B1: 2.00846  Sterimol/B2: 3.89405  Sterimol/B3: 4.1297
  Sterimol/B4: 12.8131  Sterimol/L: 17.1541 
 
 Surface and Volume Properties
  Accessible surface: 694.179  Positive charged surface: 386.324  Negative charged surface: 298.315  Volume: 378.375
  Hydrophobic surface: 525.794  Hydrophilic surface: 168.385
 
 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:


MMs02947114
PUBCHEM-ZINC02867578