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PEAKDALE-ZINC01738777

 MMsINC code: MMs02614503
Type: Neutral
Formula: C22H21FN5+
SMILES:   Fc1ccc(cc1)-c1nc(nc(NCCCn2cc[nH+]c2)c1)-c1ccccc1
InChI:   InChI=1/C22H20FN5/c23-19-9-7-17(8-10-19)20-15-21(25-11-4-13-28-14-12-24-16-28)27-22(26-20)18-5-2-1-3-6-18/h1-3,5-10,12,14-16H,4,11,13H2,(H,25,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.443 g/mol  logS: -6.24123  SlogP: 4.3339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278275  Sterimol/B1: 2.57976  Sterimol/B2: 3.20462  Sterimol/B3: 3.7316
  Sterimol/B4: 12.1931  Sterimol/L: 18.1532 
 
 Surface and Volume Properties
  Accessible surface: 689.899  Positive charged surface: 471.068  Negative charged surface: 208.564  Volume: 370.625
  Hydrophobic surface: 526.147  Hydrophilic surface: 163.752
 
 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


MMs02614504
PEAKDALE-ZINC01738777