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ENAMINE-ZINC04812150

 MMsINC code: MMs01552889
Type: Neutral
Formula: C24H19N5
SMILES:   [nH]1c2c(cc1\C=N\Nc1nc(c3cc(ccc3n1)C)-c1ccccc1)cccc2
InChI:   InChI=1/C24H19N5/c1-16-11-12-22-20(13-16)23(17-7-3-2-4-8-17)28-24(27-22)29-25-15-19-14-18-9-5-6-10-21(18)26-19/h2-15,26H,1H3,(H,27,28,29)/b25-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.451 g/mol  logS: -7.67011  SlogP: 5.53252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00990394  Sterimol/B1: 2.39461  Sterimol/B2: 2.66975  Sterimol/B3: 3.18785
  Sterimol/B4: 9.2419  Sterimol/L: 20.2881 
 
 Surface and Volume Properties
  Accessible surface: 688.247  Positive charged surface: 392.832  Negative charged surface: 282.971  Volume: 372.375
  Hydrophobic surface: 573.843  Hydrophilic surface: 114.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.