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PUBCHEM-ZINC04967279

 MMsINC code: MMs03186670
Type: Neutral
Formula: C22H26N4O2
SMILES:   o1cccc1CNc1nc(nc(c1)C)N1CCC(O)(CC1)Cc1ccccc1
InChI:   InChI=1/C22H26N4O2/c1-17-14-20(23-16-19-8-5-13-28-19)25-21(24-17)26-11-9-22(27,10-12-26)15-18-6-3-2-4-7-18/h2-8,13-14,27H,9-12,15-16H2,1H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.476 g/mol  logS: -4.93668  SlogP: 3.83049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512779  Sterimol/B1: 2.21937  Sterimol/B2: 3.01299  Sterimol/B3: 4.52901
  Sterimol/B4: 10.049  Sterimol/L: 18.0862 
 
 Surface and Volume Properties
  Accessible surface: 675.75  Positive charged surface: 438.164  Negative charged surface: 237.586  Volume: 376
  Hydrophobic surface: 578.025  Hydrophilic surface: 97.725
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.