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ENAMINE-ZINC00055879

 MMsINC code: MMs01222649
Type: Tautomer
Formula: C19H20N4O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N/NC(=O)CCc1c(n[nH]c1C)C
InChI:   InChI=1/C19H20N4O2/c1-12-15(13(2)22-21-12)8-10-19(25)23-20-11-17-16-6-4-3-5-14(16)7-9-18(17)24/h3-7,9,11,24H,8,10H2,1-2H3,(H,21,22)(H,23,25)/b20-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -4.06029  SlogP: 2.96821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124358  Sterimol/B1: 2.19213  Sterimol/B2: 4.49515  Sterimol/B3: 4.53079
  Sterimol/B4: 7.75683  Sterimol/L: 15.8141 
 
 Surface and Volume Properties
  Accessible surface: 601.996  Positive charged surface: 367.583  Negative charged surface: 225.089  Volume: 328.5
  Hydrophobic surface: 435.251  Hydrophilic surface: 166.745
 
 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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Parent related molecule:


MMs01222648
ENAMINE-ZINC00055879