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IBS-ZINC05557457

 MMsINC code: MMs01955855
Type: Neutral
Formula: C18H20N5+
SMILES:   [NH+]1(CCN(CC1)c1nc(nc2c1cccc2)-c1ncccc1)C
InChI:   InChI=1/C18H19N5/c1-22-10-12-23(13-11-22)18-14-6-2-3-7-15(14)20-17(21-18)16-8-4-5-9-19-16/h2-9H,10-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.393 g/mol  logS: -3.79175  SlogP: 1.0265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455978  Sterimol/B1: 2.96979  Sterimol/B2: 3.82044  Sterimol/B3: 3.8967
  Sterimol/B4: 8.73244  Sterimol/L: 15.7333 
 
 Surface and Volume Properties
  Accessible surface: 563.108  Positive charged surface: 422.637  Negative charged surface: 135.712  Volume: 309.75
  Hydrophobic surface: 461.984  Hydrophilic surface: 101.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01955856
IBS-ZINC05557457