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ASINEX-ZINC04130087

 MMsINC code: MMs00307279
Type: Neutral
Formula: C20H22N4O2
SMILES:   O(CCCC)c1ccc(cc1)-c1nn(nn1)CC(=O)c1ccc(cc1)C
InChI:   InChI=1/C20H22N4O2/c1-3-4-13-26-18-11-9-17(10-12-18)20-21-23-24(22-20)14-19(25)16-7-5-15(2)6-8-16/h5-12H,3-4,13-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.422 g/mol  logS: -5.58288  SlogP: 3.97672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023012  Sterimol/B1: 2.50148  Sterimol/B2: 3.42602  Sterimol/B3: 3.88974
  Sterimol/B4: 7.16791  Sterimol/L: 22.6095 
 
 Surface and Volume Properties
  Accessible surface: 665.236  Positive charged surface: 401.109  Negative charged surface: 264.127  Volume: 348
  Hydrophobic surface: 545.159  Hydrophilic surface: 120.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.