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ENAMINE-ZINC05695266

 MMsINC code: MMs01634684
Type: Neutral
Formula: C18H20N4O2
SMILES:   O(C)c1cc(ccc1OC)/C(=N\Nc1[nH]c2c(n1)cccc2)/CC
InChI:   InChI=1/C18H20N4O2/c1-4-13(12-9-10-16(23-2)17(11-12)24-3)21-22-18-19-14-7-5-6-8-15(14)20-18/h5-11H,4H2,1-3H3,(H2,19,20,22)/b21-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.384 g/mol  logS: -4.63704  SlogP: 3.8063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160648  Sterimol/B1: 2.03441  Sterimol/B2: 2.56902  Sterimol/B3: 3.48805
  Sterimol/B4: 9.55843  Sterimol/L: 18.6936 
 
 Surface and Volume Properties
  Accessible surface: 603.931  Positive charged surface: 421.983  Negative charged surface: 181.949  Volume: 317.375
  Hydrophobic surface: 488.506  Hydrophilic surface: 115.425
 
 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: no related molecules available.