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ASINEX-ZINC04705536

 MMsINC code: MMs00362124
Type: Neutral
Formula: C20H19N4+
SMILES:   [nH+]1c2c([nH]c1/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)/p+1/b16-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.4 g/mol  logS: -4.72604  SlogP: 3.64638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329927  Sterimol/B1: 3.21243  Sterimol/B2: 3.71191  Sterimol/B3: 4.17759
  Sterimol/B4: 4.40814  Sterimol/L: 19.5863 
 
 Surface and Volume Properties
  Accessible surface: 602.657  Positive charged surface: 397.141  Negative charged surface: 205.516  Volume: 321.25
  Hydrophobic surface: 468.715  Hydrophilic surface: 133.942
 
 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


MMs00362125
ASINEX-ZINC04705536