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IBS-ZINC01771426

 MMsINC code: MMs01773787
Type: Neutral
Formula: C19H23N4+
SMILES:   [NH+](CCCNc1nc(nc2c1cccc2)-c1ccccc1)(C)C
InChI:   InChI=1/C19H22N4/c1-23(2)14-8-13-20-19-16-11-6-7-12-17(16)21-18(22-19)15-9-4-3-5-10-15/h3-7,9-12H,8,13-14H2,1-2H3,(H,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.421 g/mol  logS: -5.00307  SlogP: 2.2433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234073  Sterimol/B1: 2.27733  Sterimol/B2: 4.22456  Sterimol/B3: 6.84927
  Sterimol/B4: 7.11495  Sterimol/L: 16.2475 
 
 Surface and Volume Properties
  Accessible surface: 610.355  Positive charged surface: 432.421  Negative charged surface: 167.076  Volume: 326.875
  Hydrophobic surface: 506.703  Hydrophilic surface: 103.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01773788
IBS-ZINC01771426