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ASINEX-ZINC04217952

 MMsINC code: MMs00318910
Type: Neutral
Formula: C22H30N6O2
SMILES:   O=C(Nc1ccccc1-c1nn(nn1)CC(=O)NC1CCCCC1)C1CCCCC1
InChI:   InChI=1/C22H30N6O2/c29-20(23-17-11-5-2-6-12-17)15-28-26-21(25-27-28)18-13-7-8-14-19(18)24-22(30)16-9-3-1-4-10-16/h7-8,13-14,16-17H,1-6,9-12,15H2,(H,23,29)(H,24,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.522 g/mol  logS: -5.61545  SlogP: 3.5742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056959  Sterimol/B1: 2.50311  Sterimol/B2: 3.88472  Sterimol/B3: 4.45364
  Sterimol/B4: 9.95811  Sterimol/L: 19.6994 
 
 Surface and Volume Properties
  Accessible surface: 723.453  Positive charged surface: 513.269  Negative charged surface: 210.184  Volume: 400.375
  Hydrophobic surface: 613.52  Hydrophilic surface: 109.933
 
 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.