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PUBCHEM-ZINC06521698

 MMsINC code: MMs03780101
Type: Neutral
Formula: C24H20N4O3
SMILES:   OC(=O)c1ccccc1NC(=O)CNc1nc(c2cc(ccc2n1)C)-c1ccccc1
InChI:   InChI=1/C24H20N4O3/c1-15-11-12-20-18(13-15)22(16-7-3-2-4-8-16)28-24(27-20)25-14-21(29)26-19-10-6-5-9-17(19)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)=102.074 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: 0.0243075  Sterimol/B1: 2.63709  Sterimol/B2: 2.95911  Sterimol/B3: 3.74904
  Sterimol/B4: 9.25049  Sterimol/L: 18.7042 
 
 Surface and Volume Properties
  Accessible surface: 707.217  Positive charged surface: 420.569  Negative charged surface: 278.038  Volume: 387.875
  Hydrophobic surface: 526.691  Hydrophilic surface: 180.526
 
 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


MMs03780102
PUBCHEM-ZINC06521698