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ASINEX-ZINC04891959

 MMsINC code: MMs00396180
Type: Neutral
Formula: C20H21N4+
SMILES:   [nH+]1c2c([nH]c1/C(=C\c1ccc(N(CC)CC)cc1)/C#N)cccc2
InChI:   InChI=1/C20H20N4/c1-3-24(4-2)17-11-9-15(10-12-17)13-16(14-21)20-22-18-7-5-6-8-19(18)23-20/h5-13H,3-4H2,1-2H3,(H,22,23)/p+1/b16-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.416 g/mol  logS: -4.82808  SlogP: 3.89238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998198  Sterimol/B1: 2.51833  Sterimol/B2: 3.12896  Sterimol/B3: 4.73369
  Sterimol/B4: 8.75419  Sterimol/L: 15.1133 
 
 Surface and Volume Properties
  Accessible surface: 597.56  Positive charged surface: 389.334  Negative charged surface: 208.226  Volume: 334
  Hydrophobic surface: 426.837  Hydrophilic surface: 170.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00396181
ASINEX-ZINC04891959