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CHEMDIV-ZINC04035780

 MMsINC code: MMs00923912
Type: Neutral
Formula: C22H20N4O3
SMILES:   o1nc(cc1-c1cc(OC)ccc1)C(=O)Nc1cn(nc1)Cc1ccccc1C
InChI:   InChI=1/C22H20N4O3/c1-15-6-3-4-7-17(15)13-26-14-18(12-23-26)24-22(27)20-11-21(29-25-20)16-8-5-9-19(10-16)28-2/h3-12,14H,13H2,1-2H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -5.17157  SlogP: 4.42212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295176  Sterimol/B1: 2.50847  Sterimol/B2: 2.73062  Sterimol/B3: 5.54398
  Sterimol/B4: 5.59543  Sterimol/L: 22.2393 
 
 Surface and Volume Properties
  Accessible surface: 675.885  Positive charged surface: 423.644  Negative charged surface: 252.241  Volume: 369.5
  Hydrophobic surface: 561.829  Hydrophilic surface: 114.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.