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ASINEX-ZINC04848223

 MMsINC code: MMs00378611
Type: Neutral
Formula: C22H28N4O3
SMILES:   O=C(Nc1ncccc1)CCC(=O)N(Cc1ccccc1)CC(=O)NC(C)(C)C
InChI:   InChI=1/C22H28N4O3/c1-22(2,3)25-20(28)16-26(15-17-9-5-4-6-10-17)21(29)13-12-19(27)24-18-11-7-8-14-23-18/h4-11,14H,12-13,15-16H2,1-3H3,(H,25,28)(H,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.491 g/mol  logS: -3.39261  SlogP: 3.0102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445921  Sterimol/B1: 2.22393  Sterimol/B2: 3.37055  Sterimol/B3: 3.55491
  Sterimol/B4: 10.8807  Sterimol/L: 19.7894 
 
 Surface and Volume Properties
  Accessible surface: 715.664  Positive charged surface: 477.869  Negative charged surface: 237.795  Volume: 397
  Hydrophobic surface: 547.029  Hydrophilic surface: 168.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.