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IBS-ZINC02346203

 MMsINC code: MMs01838862
Type: Neutral
Formula: C20H20N4O2
SMILES:   o1cccc1C1=Nc2n(ncc2C(=O)N1CCCCC)-c1ccccc1
InChI:   InChI=1/C20H20N4O2/c1-2-3-7-12-23-19(17-11-8-13-26-17)22-18-16(20(23)25)14-21-24(18)15-9-5-4-6-10-15/h4-6,8-11,13-14H,2-3,7,12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.406 g/mol  logS: -5.62952  SlogP: 4.1896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528338  Sterimol/B1: 2.43379  Sterimol/B2: 4.24689  Sterimol/B3: 5.51327
  Sterimol/B4: 6.58436  Sterimol/L: 17.4459 
 
 Surface and Volume Properties
  Accessible surface: 606.747  Positive charged surface: 367.352  Negative charged surface: 239.395  Volume: 338.875
  Hydrophobic surface: 523.6  Hydrophilic surface: 83.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.