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ENAMINE-ZINC03446286

 MMsINC code: MMs01447624
Type: Neutral
Formula: C20H20N6O4
SMILES:   o1c(nnc1NC(=O)CONC(=N)CC(=O)Nc1ccc(cc1)C)-c1ccccc1
InChI:   InChI=1/C20H20N6O4/c1-13-7-9-15(10-8-13)22-17(27)11-16(21)26-29-12-18(28)23-20-25-24-19(30-20)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H2,21,26)(H,22,27)(H,23,25,28)

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Potential Energy
Epot(MMFF94)=118.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.418 g/mol  logS: -7.1359  SlogP: 2.51079  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00448995  Sterimol/B1: 2.52271  Sterimol/B2: 2.68474  Sterimol/B3: 2.73788
  Sterimol/B4: 6.05469  Sterimol/L: 26.2648 
 
 Surface and Volume Properties
  Accessible surface: 732.381  Positive charged surface: 448.996  Negative charged surface: 283.385  Volume: 373.625
  Hydrophobic surface: 498.091  Hydrophilic surface: 234.29
 
 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.