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IBS-ZINC05249646

 MMsINC code: MMs01934942
Type: Neutral
Formula: C20H17N3O2
SMILES:   o1c2c(ncnc2Nc2cc3CCCCc3cc2O)c2c1cccc2
InChI:   InChI=1/C20H17N3O2/c24-16-10-13-6-2-1-5-12(13)9-15(16)23-20-19-18(21-11-22-20)14-7-3-4-8-17(14)25-19/h3-4,7-11,24H,1-2,5-6H2,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.375 g/mol  logS: -6.99442  SlogP: 4.70394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017711  Sterimol/B1: 2.96367  Sterimol/B2: 2.99875  Sterimol/B3: 3.91584
  Sterimol/B4: 5.933  Sterimol/L: 17.8685 
 
 Surface and Volume Properties
  Accessible surface: 569.716  Positive charged surface: 388.395  Negative charged surface: 175.634  Volume: 311
  Hydrophobic surface: 438.333  Hydrophilic surface: 131.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.