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PUBCHEM-ZINC01073436

 MMsINC code: MMs02764349
Type: Neutral
Formula: C24H19N3O3
SMILES:   OC(=O)Cc1ccc(NC(=O)c2cc(nc3c2cc(cc3)C)-c2cccnc2)cc1
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.434 g/mol  logS: -5.58524  SlogP: 4.48459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214154  Sterimol/B1: 2.17127  Sterimol/B2: 3.01487  Sterimol/B3: 3.40973
  Sterimol/B4: 12.4995  Sterimol/L: 18.7783 
 
 Surface and Volume Properties
  Accessible surface: 680.205  Positive charged surface: 411.21  Negative charged surface: 258.092  Volume: 373.75
  Hydrophobic surface: 522.442  Hydrophilic surface: 157.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02764350
PUBCHEM-ZINC01073436