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ASINEX-ZINC04705536

 MMsINC code: MMs00362125
Type: Tautomer
Formula: C20H18N4
SMILES:   [nH]1c2c(nc1/C(=C\c1ccc(N3CCCC3)cc1)/C#N)cccc2
InChI:   InChI=1/C20H18N4/c21-14-16(20-22-18-5-1-2-6-19(18)23-20)13-15-7-9-17(10-8-15)24-11-3-4-12-24/h1-2,5-10,13H,3-4,11-12H2,(H,22,23)/b16-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.392 g/mol  logS: -4.75043  SlogP: 4.22728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263273  Sterimol/B1: 3.29284  Sterimol/B2: 3.58761  Sterimol/B3: 4.25204
  Sterimol/B4: 4.45552  Sterimol/L: 19.1358 
 
 Surface and Volume Properties
  Accessible surface: 583.269  Positive charged surface: 360.97  Negative charged surface: 222.3  Volume: 316.125
  Hydrophobic surface: 478.471  Hydrophilic surface: 104.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00362124
ASINEX-ZINC04705536