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MAYBRIDGE-ZINC04302733

MMsINC code: MMs02164731

Type: Ionized
Formula: C22H26FN4O+
SMILES:   Fc1ccc(cc1)-c1n[nH]cc1C[NH+]1CCN(CC1)c1ccccc1OCC
InChI:   InChI=1/C22H25FN4O/c1-2-28-21-6-4-3-5-20(21)27-13-11-26(12-14-27)16-18-15-24-25-22(18)17-7-9-19(23)10-8-17/h3-10,15H,2,11-14,16H2,1H3,(H,24,25)/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=108.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.475 g/mol  logS: -4.60632  SlogP: 2.786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120425  Sterimol/B1: 2.36683  Sterimol/B2: 3.98352  Sterimol/B3: 4.53389
  Sterimol/B4: 8.9517  Sterimol/L: 14.9512 
 
 Surface and Volume Properties
  Accessible surface: 640.925  Positive charged surface: 432.49  Negative charged surface: 208.435  Volume: 379.75
  Hydrophobic surface: 517.666  Hydrophilic surface: 123.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs02164730
MAYBRIDGE-ZINC04302733