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PEAKDALE-ZINC01738972

 MMsINC code: MMs02614549
Type: Neutral
Formula: C17H19FN5+
SMILES:   Fc1ccccc1-c1nc(nc(NCCCn2cc[nH+]c2)c1)C
InChI:   InChI=1/C17H18FN5/c1-13-21-16(14-5-2-3-6-15(14)18)11-17(22-13)20-7-4-9-23-10-8-19-12-23/h2-3,5-6,8,10-12H,4,7,9H2,1H3,(H,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.372 g/mol  logS: -3.54786  SlogP: 2.97532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448115  Sterimol/B1: 2.18995  Sterimol/B2: 3.26582  Sterimol/B3: 3.7955
  Sterimol/B4: 9.09588  Sterimol/L: 17.7663 
 
 Surface and Volume Properties
  Accessible surface: 603.068  Positive charged surface: 447.561  Negative charged surface: 152.662  Volume: 306.125
  Hydrophobic surface: 437.167  Hydrophilic surface: 165.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs02614550
PEAKDALE-ZINC01738972