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IFLAB-ZINC04354492

 MMsINC code: MMs02046021
Type: Ionized
Formula: C18H22FN6O+
SMILES:   Fc1ccc(-n2ncc3c2ncnc3NCCC[NH+]2CCOCC2)cc1
InChI:   InChI=1/C18H21FN6O/c19-14-2-4-15(5-3-14)25-18-16(12-23-25)17(21-13-22-18)20-6-1-7-24-8-10-26-11-9-24/h2-5,12-13H,1,6-11H2,(H,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.413 g/mol  logS: -3.82228  SlogP: 0.6717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146323  Sterimol/B1: 2.46576  Sterimol/B2: 2.93263  Sterimol/B3: 3.53133
  Sterimol/B4: 6.56525  Sterimol/L: 21.4328 
 
 Surface and Volume Properties
  Accessible surface: 636.721  Positive charged surface: 474.625  Negative charged surface: 156.058  Volume: 339
  Hydrophobic surface: 513.782  Hydrophilic surface: 122.939
 
 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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Parent related molecule:


MMs02046020
IFLAB-ZINC04354492