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PUBCHEM-ZINC04777289

 MMsINC code: MMs03169921
Type: Neutral
Formula: C18H20N4O3
SMILES:   o1cccc1CNc1nc(nn1C(=O)C(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C18H20N4O3/c1-12(2)17(23)22-18(19-11-15-5-4-10-25-15)20-16(21-22)13-6-8-14(24-3)9-7-13/h4-10,12H,11H2,1-3H3,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.383 g/mol  logS: -5.32931  SlogP: 3.7214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377327  Sterimol/B1: 2.48034  Sterimol/B2: 2.55344  Sterimol/B3: 4.14411
  Sterimol/B4: 9.54301  Sterimol/L: 18.5158 
 
 Surface and Volume Properties
  Accessible surface: 638.596  Positive charged surface: 407.578  Negative charged surface: 231.018  Volume: 326.5
  Hydrophobic surface: 506.56  Hydrophilic surface: 132.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.