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ASINEX-ZINC04847747

 MMsINC code: MMs00377871
Type: Tautomer
Formula: C22H25N5
SMILES:   n1nnn(c1C(N1CCc2c(C1)cccc2)c1ccccc1)C1CCCC1
InChI:   InChI=1/C22H25N5/c1-2-9-18(10-3-1)21(22-23-24-25-27(22)20-12-6-7-13-20)26-15-14-17-8-4-5-11-19(17)16-26/h1-5,8-11,20-21H,6-7,12-16H2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.477 g/mol  logS: -3.60833  SlogP: 4.39327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972832  Sterimol/B1: 2.5503  Sterimol/B2: 3.7784  Sterimol/B3: 4.40407
  Sterimol/B4: 10.347  Sterimol/L: 15.774 
 
 Surface and Volume Properties
  Accessible surface: 611.959  Positive charged surface: 371.011  Negative charged surface: 208.524  Volume: 362.625
  Hydrophobic surface: 587.954  Hydrophilic surface: 24.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00377870
ASINEX-ZINC04847747