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ASINEX-ZINC00800336

 MMsINC code: MMs00169752
Type: Neutral
Formula: C19H21N3O4
SMILES:   o1nc(nc1-c1cc(OCC)c(OCC)c(OCC)c1)-c1ccncc1
InChI:   InChI=1/C19H21N3O4/c1-4-23-15-11-14(12-16(24-5-2)17(15)25-6-3)19-21-18(22-26-19)13-7-9-20-10-8-13/h7-12H,4-6H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.394 g/mol  logS: -5.9122  SlogP: 3.9947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192318  Sterimol/B1: 2.51852  Sterimol/B2: 2.528  Sterimol/B3: 3.20943
  Sterimol/B4: 11.4105  Sterimol/L: 17.7019 
 
 Surface and Volume Properties
  Accessible surface: 662.403  Positive charged surface: 472.377  Negative charged surface: 190.026  Volume: 340.375
  Hydrophobic surface: 515.251  Hydrophilic surface: 147.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.