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IBS-ZINC05453408

 MMsINC code: MMs01949358
Type: Tautomer
Formula: C23H19N5
SMILES:   n12c(nc(-c3c4nccnc4ccc3)c1Nc1cc(cc(c1)C)C)C=CC=C2
InChI:   InChI=1/C23H19N5/c1-15-12-16(2)14-17(13-15)26-23-22(27-20-8-3-4-11-28(20)23)18-6-5-7-19-21(18)25-10-9-24-19/h3-14,26H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.44 g/mol  logS: -5.18952  SlogP: 5.35124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191548  Sterimol/B1: 2.0243  Sterimol/B2: 5.91016  Sterimol/B3: 6.76069
  Sterimol/B4: 7.5544  Sterimol/L: 15.5186 
 
 Surface and Volume Properties
  Accessible surface: 635.2  Positive charged surface: 410.998  Negative charged surface: 224.203  Volume: 361
  Hydrophobic surface: 582.827  Hydrophilic surface: 52.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01949357
IBS-ZINC05453408