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PUBCHEM-ZINC05461142

 MMsINC code: MMs03276548
Type: Neutral
Formula: C22H20N6O3
SMILES:   O(C(=O)N(c1ccccc1)c1ccccc1)c1nc(nc2[nH]cnc12)NC(=O)C(C)C
InChI:   InChI=1/C22H20N6O3/c1-14(2)19(29)26-21-25-18-17(23-13-24-18)20(27-21)31-22(30)28(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-14H,1-2H3,(H2,23,24,25,26,27,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.441 g/mol  logS: -6.72704  SlogP: 4.2845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765174  Sterimol/B1: 2.956  Sterimol/B2: 4.05603  Sterimol/B3: 4.7366
  Sterimol/B4: 10.6138  Sterimol/L: 16.2282 
 
 Surface and Volume Properties
  Accessible surface: 690.102  Positive charged surface: 468.644  Negative charged surface: 221.458  Volume: 384.875
  Hydrophobic surface: 521.712  Hydrophilic surface: 168.39
 
 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.