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ASINEX-ZINC01135384

 MMsINC code: MMs00229244
Type: Neutral
Formula: C22H24N4O2
SMILES:   O(C)c1ccc(Nc2nnc(c3c2cccc3)C)cc1C(=O)N1CCCCC1
InChI:   InChI=1/C22H24N4O2/c1-15-17-8-4-5-9-18(17)21(25-24-15)23-16-10-11-20(28-2)19(14-16)22(27)26-12-6-3-7-13-26/h4-5,8-11,14H,3,6-7,12-13H2,1-2H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -5.08708  SlogP: 4.31652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406055  Sterimol/B1: 3.5282  Sterimol/B2: 4.06605  Sterimol/B3: 4.90671
  Sterimol/B4: 7.30637  Sterimol/L: 17.2537 
 
 Surface and Volume Properties
  Accessible surface: 650.164  Positive charged surface: 440.328  Negative charged surface: 199.615  Volume: 366.125
  Hydrophobic surface: 576.905  Hydrophilic surface: 73.259
 
 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.