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ASINEX-ZINC03354144

 MMsINC code: MMs00288600
Type: Neutral
Formula: C19H22N4O2
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1C(=O)N1CCCCC1)CCC#N
InChI:   InChI=1/C19H22N4O2/c1-25-16-8-6-15(7-9-16)18-17(14-23(21-18)13-5-10-20)19(24)22-11-3-2-4-12-22/h6-9,14H,2-5,11-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.411 g/mol  logS: -3.21407  SlogP: 3.36488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105198  Sterimol/B1: 2.6555  Sterimol/B2: 4.5934  Sterimol/B3: 5.27942
  Sterimol/B4: 7.5849  Sterimol/L: 16.6309 
 
 Surface and Volume Properties
  Accessible surface: 614.356  Positive charged surface: 436.472  Negative charged surface: 177.884  Volume: 335
  Hydrophobic surface: 473.7  Hydrophilic surface: 140.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.