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CHEMBRIDGE-ZINC02845405

 MMsINC code: MMs00725585
Type: Neutral
Formula: C18H19N3O2
SMILES:   O(c1cc(OCCCCn2ncnc2)ccc1)c1ccccc1
InChI:   InChI=1/C18H19N3O2/c1-2-7-16(8-3-1)23-18-10-6-9-17(13-18)22-12-5-4-11-21-15-19-14-20-21/h1-3,6-10,13-15H,4-5,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.369 g/mol  logS: -3.90836  SlogP: 4.196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474741  Sterimol/B1: 2.13324  Sterimol/B2: 2.89743  Sterimol/B3: 4.42194
  Sterimol/B4: 6.69582  Sterimol/L: 19.8786 
 
 Surface and Volume Properties
  Accessible surface: 609.925  Positive charged surface: 413.021  Negative charged surface: 196.904  Volume: 309.375
  Hydrophobic surface: 529.618  Hydrophilic surface: 80.307
 
 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.