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PUBCHEM-ZINC00381631

 MMsINC code: MMs02667726
Type: Neutral
Formula: C18H22N4O2
SMILES:   Oc1c(cccc1\C=N\NC(=O)CCc1c(n[nH]c1C)C)CC=C
InChI:   InChI=1/C18H22N4O2/c1-4-6-14-7-5-8-15(18(14)24)11-19-22-17(23)10-9-16-12(2)20-21-13(16)3/h4-5,7-8,11,24H,1,6,9-10H2,2-3H3,(H,20,21)(H,22,23)/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.4 g/mol  logS: -3.34057  SlogP: 2.54348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673468  Sterimol/B1: 2.37979  Sterimol/B2: 3.47369  Sterimol/B3: 6.47761
  Sterimol/B4: 6.48891  Sterimol/L: 18.2114 
 
 Surface and Volume Properties
  Accessible surface: 624.665  Positive charged surface: 407.858  Negative charged surface: 216.808  Volume: 329.25
  Hydrophobic surface: 415.004  Hydrophilic surface: 209.661
 
 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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Ions/Tautomers related molecules: no related molecules available.