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PEAKDALE-ZINC01738884

MMsINC code: MMs02614529

Type: Ionized
Formula: C22H25FN5O+
SMILES:   Fc1ccc(cc1)-c1nc(nc(NCCC[NH+]2CCOCC2)c1)-c1cccnc1
InChI:   InChI=1/C22H24FN5O/c23-19-6-4-17(5-7-19)20-15-21(25-9-2-10-28-11-13-29-14-12-28)27-22(26-20)18-3-1-8-24-16-18/h1,3-8,15-16H,2,9-14H2,(H,25,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.7783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.474 g/mol  logS: -4.87989  SlogP: 2.0618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275781  Sterimol/B1: 2.46821  Sterimol/B2: 3.17449  Sterimol/B3: 3.33354
  Sterimol/B4: 12.2227  Sterimol/L: 17.9196 
 
 Surface and Volume Properties
  Accessible surface: 702.628  Positive charged surface: 501.635  Negative charged surface: 189.961  Volume: 388
  Hydrophobic surface: 594.506  Hydrophilic surface: 108.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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MMs02614528
PEAKDALE-ZINC01738884