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ASINEX-ZINC04859049

 MMsINC code: MMs00386386
Type: Neutral
Formula: C22H20N4O3
SMILES:   O1CCOc2c1cc(cc2)-c1nnc(Nc2cc(ccc2)C(=O)NC2CC2)cc1
InChI:   InChI=1/C22H20N4O3/c27-22(24-16-5-6-16)15-2-1-3-17(12-15)23-21-9-7-18(25-26-21)14-4-8-19-20(13-14)29-11-10-28-19/h1-4,7-9,12-13,16H,5-6,10-11H2,(H,23,26)(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -5.39443  SlogP: 3.5506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246311  Sterimol/B1: 2.097  Sterimol/B2: 3.49512  Sterimol/B3: 4.23695
  Sterimol/B4: 8.91697  Sterimol/L: 18.3746 
 
 Surface and Volume Properties
  Accessible surface: 677.477  Positive charged surface: 422.213  Negative charged surface: 249.594  Volume: 366
  Hydrophobic surface: 519.633  Hydrophilic surface: 157.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.