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PUBCHEM-ZINC06379838

 MMsINC code: MMs03693187
Type: Neutral
Formula: C20H20N4O5
SMILES:   OC=1NC(=O)C(C#N)=C(C)C=1\C=N\C(=O)Nc1ccc(cc1)C(OCCCC)=O
InChI:   InChI=1/C20H20N4O5/c1-3-4-9-29-19(27)13-5-7-14(8-6-13)23-20(28)22-11-16-12(2)15(10-21)17(25)24-18(16)26/h5-8,11H,3-4,9H2,1-2H3,(H,23,28)(H2,24,25,26)/b22-11+

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Potential Energy
Epot(MMFF94)=69.2948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.403 g/mol  logS: -4.98622  SlogP: 2.98568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116751  Sterimol/B1: 2.52572  Sterimol/B2: 2.9629  Sterimol/B3: 3.76058
  Sterimol/B4: 7.58898  Sterimol/L: 22.7795 
 
 Surface and Volume Properties
  Accessible surface: 697.056  Positive charged surface: 447.173  Negative charged surface: 249.883  Volume: 363.875
  Hydrophobic surface: 394.807  Hydrophilic surface: 302.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.