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ASINEX-ZINC03998151

 MMsINC code: MMs00295298
Type: Tautomer
Formula: C20H18N4O
SMILES:   O1CCN(CC1)c1ccc(cc1)\C=C(/C#N)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H18N4O/c21-14-16(20-22-18-3-1-2-4-19(18)23-20)13-15-5-7-17(8-6-15)24-9-11-25-12-10-24/h1-8,13H,9-12H2,(H,22,23)/b16-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.391 g/mol  logS: -4.48953  SlogP: 3.46368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546237  Sterimol/B1: 2.47926  Sterimol/B2: 2.91345  Sterimol/B3: 3.52373
  Sterimol/B4: 9.2539  Sterimol/L: 14.9514 
 
 Surface and Volume Properties
  Accessible surface: 564.528  Positive charged surface: 369.498  Negative charged surface: 195.031  Volume: 319.25
  Hydrophobic surface: 441.91  Hydrophilic surface: 122.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00295297
ASINEX-ZINC03998151