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CHEMBLOCK-ZINC01421371

 MMsINC code: MMs00518620
Type: Neutral
Formula: C24H25FN5+
SMILES:   Fc1ccc(-n2ncc-3c2CC(c2[nH+]c([nH]c2-3)-c2ccc(N(C)C)cc2)(C)C)
cc1
InChI:   InChI=1/C24H24FN5/c1-24(2)13-20-19(14-26-30(20)18-11-7-16(25)8-12-18)21-22(24)28-23(27-21)15-5-9-17(10-6-15)29(3)4/h5-12,14H,13H2,1-4H3,(H,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.497 g/mol  logS: -6.35013  SlogP: 4.38727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268939  Sterimol/B1: 2.16568  Sterimol/B2: 3.04686  Sterimol/B3: 4.24938
  Sterimol/B4: 7.97708  Sterimol/L: 21.6254 
 
 Surface and Volume Properties
  Accessible surface: 683.177  Positive charged surface: 473.099  Negative charged surface: 210.077  Volume: 397.75
  Hydrophobic surface: 595.45  Hydrophilic surface: 87.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00518621
CHEMBLOCK-ZINC01421371