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IBS-ZINC04888587

 MMsINC code: MMs01904818
Type: Neutral
Formula: C20H21N4+
SMILES:   [nH+]1ccccc1N1CCN(\N=C\c2c3c(ccc2)cccc3)CC1
InChI:   InChI=1/C20H20N4/c1-2-9-19-17(6-1)7-5-8-18(19)16-22-24-14-12-23(13-15-24)20-10-3-4-11-21-20/h1-11,16H,12-15H2/p+1/b22-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.416 g/mol  logS: -4.03583  SlogP: 2.81  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363755  Sterimol/B1: 2.41158  Sterimol/B2: 2.57359  Sterimol/B3: 4.25729
  Sterimol/B4: 7.2346  Sterimol/L: 18.3803 
 
 Surface and Volume Properties
  Accessible surface: 599.919  Positive charged surface: 418.684  Negative charged surface: 170.834  Volume: 327.75
  Hydrophobic surface: 534.686  Hydrophilic surface: 65.233
 
 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


MMs01904819
IBS-ZINC04888587