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ASINEX-ZINC04937155

 MMsINC code: MMs00405834
Type: Neutral
Formula: C20H21FN4O
SMILES:   Fc1ccc(cc1)C(=O)Nc1cc2nc([nH]c2cc1)CN1CCCCC1
InChI:   InChI=1/C20H21FN4O/c21-15-6-4-14(5-7-15)20(26)22-16-8-9-17-18(12-16)24-19(23-17)13-25-10-2-1-3-11-25/h4-9,12H,1-3,10-11,13H2,(H,22,26)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.413 g/mol  logS: -4.52697  SlogP: 4.2066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481768  Sterimol/B1: 2.57358  Sterimol/B2: 2.92997  Sterimol/B3: 4.71951
  Sterimol/B4: 6.87499  Sterimol/L: 19.7411 
 
 Surface and Volume Properties
  Accessible surface: 625.542  Positive charged surface: 408.421  Negative charged surface: 217.121  Volume: 334.625
  Hydrophobic surface: 541.312  Hydrophilic surface: 84.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00405835
ASINEX-ZINC04937155