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PEAKDALE-ZINC01738742

 MMsINC code: MMs02614493
Type: Ionized
Formula: C18H24FN4O+
SMILES:   Fc1ccc(cc1)-c1nc(nc(NCCC[NH+]2CCOCC2)c1)C
InChI:   InChI=1/C18H23FN4O/c1-14-21-17(15-3-5-16(19)6-4-15)13-18(22-14)20-7-2-8-23-9-11-24-12-10-23/h3-6,13H,2,7-12H2,1H3,(H,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.415 g/mol  logS: -3.44466  SlogP: 1.30822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030598  Sterimol/B1: 2.17333  Sterimol/B2: 3.15681  Sterimol/B3: 3.34826
  Sterimol/B4: 9.34487  Sterimol/L: 18.3716 
 
 Surface and Volume Properties
  Accessible surface: 628.454  Positive charged surface: 457.075  Negative charged surface: 167.186  Volume: 330.125
  Hydrophobic surface: 529.502  Hydrophilic surface: 98.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02614492
PEAKDALE-ZINC01738742