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PUBCHEM-ZINC00034113

 MMsINC code: MMs02627981
Type: Neutral
Formula: C18H22N4O2
SMILES:   Oc1cc(N(CC)CC)ccc1\C=N\NC(=O)c1ccc(nc1)C
InChI:   InChI=1/C18H22N4O2/c1-4-22(5-2)16-9-8-14(17(23)10-16)12-20-21-18(24)15-7-6-13(3)19-11-15/h6-12,23H,4-5H2,1-3H3,(H,21,24)/b20-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.4 g/mol  logS: -2.81328  SlogP: 2.70572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167751  Sterimol/B1: 2.17126  Sterimol/B2: 2.5422  Sterimol/B3: 4.21379
  Sterimol/B4: 6.39291  Sterimol/L: 19.7757 
 
 Surface and Volume Properties
  Accessible surface: 625.126  Positive charged surface: 428.026  Negative charged surface: 197.099  Volume: 327
  Hydrophobic surface: 447.464  Hydrophilic surface: 177.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.