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ASINEX-ZINC01329884

 MMsINC code: MMs00236899
Type: Neutral
Formula: C18H20N4O3
SMILES:   O1CCOc2c1cc(NC(=O)C1CCCN(C1)c1ncccn1)cc2
InChI:   InChI=1/C18H20N4O3/c23-17(21-14-4-5-15-16(11-14)25-10-9-24-15)13-3-1-8-22(12-13)18-19-6-2-7-20-18/h2,4-7,11,13H,1,3,8-10,12H2,(H,21,23)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.383 g/mol  logS: -3.37178  SlogP: 2.1029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252817  Sterimol/B1: 2.46253  Sterimol/B2: 2.84377  Sterimol/B3: 3.17215
  Sterimol/B4: 8.54736  Sterimol/L: 17.817 
 
 Surface and Volume Properties
  Accessible surface: 590.826  Positive charged surface: 460.123  Negative charged surface: 130.703  Volume: 315.375
  Hydrophobic surface: 508.464  Hydrophilic surface: 82.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.