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ASINEX-ZINC02742168

MMsINC code: MMs00277312

Type: Neutral
Formula: C16H18N2O4
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NCc1ccncc1
InChI:   InChI=1/C16H18N2O4/c1-20-13-8-12(9-14(21-2)15(13)22-3)16(19)18-10-11-4-6-17-7-5-11/h4-9H,10H2,1-3H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=87.5512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.33 g/mol  logS: -2.19191  SlogP: 2.3038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604462  Sterimol/B1: 1.969  Sterimol/B2: 3.31609  Sterimol/B3: 3.9033
  Sterimol/B4: 8.62585  Sterimol/L: 15.3702 
 
 Surface and Volume Properties
  Accessible surface: 571.661  Positive charged surface: 457.778  Negative charged surface: 113.883  Volume: 289.375
  Hydrophobic surface: 490.237  Hydrophilic surface: 81.424
 
 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.