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PUBCHEM-ZINC04926171

 MMsINC code: MMs03184490
Type: Neutral
Formula: C21H24N4O4
SMILES:   Oc1ccccc1\C=N\NC(=O)CCCCCC(=O)N\N=C\c1ccccc1O
InChI:   InChI=1/C21H24N4O4/c26-18-10-6-4-8-16(18)14-22-24-20(28)12-2-1-3-13-21(29)25-23-15-17-9-5-7-11-19(17)27/h4-11,14-15,26-27H,1-3,12-13H2,(H,24,28)(H,25,29)/b22-14+,23-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.447 g/mol  logS: -3.90866  SlogP: 2.6487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00340208  Sterimol/B1: 2.36777  Sterimol/B2: 2.45205  Sterimol/B3: 3.78698
  Sterimol/B4: 4.52457  Sterimol/L: 26.6769 
 
 Surface and Volume Properties
  Accessible surface: 750.18  Positive charged surface: 507.678  Negative charged surface: 242.501  Volume: 382.25
  Hydrophobic surface: 527.699  Hydrophilic surface: 222.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.