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PUBCHEM-ZINC06521620

 MMsINC code: MMs03780002
Type: Ionized
Formula: C24H19N4O3-
SMILES:   O=C([O-])c1ccc(NC(=O)CNc2nc(c3cc(ccc3n2)C)-c2ccccc2)cc1
InChI:   InChI=1/C24H20N4O3/c1-15-7-12-20-19(13-15)22(16-5-3-2-4-6-16)28-24(27-20)25-14-21(29)26-18-10-8-17(9-11-18)23(30)31/h2-13H,14H2,1H3,(H,26,29)(H,30,31)(H,25,27,28)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.441 g/mol  logS: -7.628  SlogP: 3.01932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176515  Sterimol/B1: 2.97587  Sterimol/B2: 3.43949  Sterimol/B3: 3.64797
  Sterimol/B4: 9.28439  Sterimol/L: 20.833 
 
 Surface and Volume Properties
  Accessible surface: 716.586  Positive charged surface: 394.207  Negative charged surface: 317.565  Volume: 390.75
  Hydrophobic surface: 524.721  Hydrophilic surface: 191.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03780001
PUBCHEM-ZINC06521620