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ASINEX-ZINC04306836

 MMsINC code: MMs00323794
Type: Neutral
Formula: C19H20N4O
SMILES:   O=C(N1CCN(CC1)Cc1c2c([nH]c1)cccc2)c1ccncc1
InChI:   InChI=1/C19H20N4O/c24-19(15-5-7-20-8-6-15)23-11-9-22(10-12-23)14-16-13-21-18-4-2-1-3-17(16)18/h1-8,13,21H,9-12,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.396 g/mol  logS: -2.27141  SlogP: 2.7873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538523  Sterimol/B1: 2.50646  Sterimol/B2: 3.09826  Sterimol/B3: 3.97637
  Sterimol/B4: 6.99818  Sterimol/L: 16.6998 
 
 Surface and Volume Properties
  Accessible surface: 557.424  Positive charged surface: 392.376  Negative charged surface: 162.426  Volume: 312.125
  Hydrophobic surface: 451.878  Hydrophilic surface: 105.546
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00323795
ASINEX-ZINC04306836