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ASINEX-ZINC01339751

 MMsINC code: MMs00239347
Type: Neutral
Formula: C22H24N6O3
SMILES:   O=C(C)c1cc(NC(=O)Cn2nc(nn2)-c2ccccc2NC(=O)CC(C)C)ccc1
InChI:   InChI=1/C22H24N6O3/c1-14(2)11-20(30)24-19-10-5-4-9-18(19)22-25-27-28(26-22)13-21(31)23-17-8-6-7-16(12-17)15(3)29/h4-10,12,14H,11,13H2,1-3H3,(H,23,31)(H,24,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.473 g/mol  logS: -5.66549  SlogP: 3.4324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861314  Sterimol/B1: 2.11886  Sterimol/B2: 4.52266  Sterimol/B3: 5.0701
  Sterimol/B4: 9.75672  Sterimol/L: 19.8258 
 
 Surface and Volume Properties
  Accessible surface: 736.685  Positive charged surface: 447.744  Negative charged surface: 288.94  Volume: 398.25
  Hydrophobic surface: 537.85  Hydrophilic surface: 198.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.