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PUBCHEM-ZINC06521620

 MMsINC code: MMs03780001
Type: Neutral
Formula: C24H20N4O3
SMILES:   OC(=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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.449 g/mol  logS: -7.36755  SlogP: 4.35402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144824  Sterimol/B1: 2.59246  Sterimol/B2: 3.21595  Sterimol/B3: 3.39154
  Sterimol/B4: 8.97785  Sterimol/L: 20.5366 
 
 Surface and Volume Properties
  Accessible surface: 708.398  Positive charged surface: 419.381  Negative charged surface: 282.213  Volume: 388.375
  Hydrophobic surface: 510.323  Hydrophilic surface: 198.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03780002
PUBCHEM-ZINC06521620