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ASINEX-ZINC01346092

 MMsINC code: MMs00241755
Type: Neutral
Formula: C21H22F2N6O
SMILES:   Fc1cc(ccc1)C(=O)NC1CCN(CC1)Cc1nnnn1Cc1ccc(F)cc1
InChI:   InChI=1/C21H22F2N6O/c22-17-6-4-15(5-7-17)13-29-20(25-26-27-29)14-28-10-8-19(9-11-28)24-21(30)16-2-1-3-18(23)12-16/h1-7,12,19H,8-11,13-14H2,(H,24,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.444 g/mol  logS: -3.78345  SlogP: 2.9268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624982  Sterimol/B1: 3.91561  Sterimol/B2: 4.27964  Sterimol/B3: 4.65595
  Sterimol/B4: 4.75668  Sterimol/L: 20.7537 
 
 Surface and Volume Properties
  Accessible surface: 672.328  Positive charged surface: 364.271  Negative charged surface: 273.958  Volume: 377
  Hydrophobic surface: 587.454  Hydrophilic surface: 84.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs00241756
ASINEX-ZINC01346092