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ASINEX-ZINC00263705

MMsINC code: MMs00102427

Type: Neutral
Formula: C19H24N2O4
SMILES:   O(CC)c1c(OCC)cc(cc1OCC)C(=O)NCc1ncccc1
InChI:   InChI=1/C19H24N2O4/c1-4-23-16-11-14(12-17(24-5-2)18(16)25-6-3)19(22)21-13-15-9-7-8-10-20-15/h7-12H,4-6,13H2,1-3H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.2436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.411 g/mol  logS: -3.32646  SlogP: 3.4741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448461  Sterimol/B1: 2.57293  Sterimol/B2: 3.36294  Sterimol/B3: 3.89804
  Sterimol/B4: 9.87673  Sterimol/L: 16.85 
 
 Surface and Volume Properties
  Accessible surface: 668.407  Positive charged surface: 477.25  Negative charged surface: 191.157  Volume: 344.375
  Hydrophobic surface: 529.07  Hydrophilic surface: 139.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.