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PEAKDALE-ZINC01738548

 MMsINC code: MMs02614446
Type: Neutral
Formula: C20H20N7+
SMILES:   [nH+]1ccn(c1)CCCNc1nc(nc(c1)-c1cccnc1)-c1ccncc1
InChI:   InChI=1/C20H19N7/c1-3-17(14-22-6-1)18-13-19(24-7-2-11-27-12-10-23-15-27)26-20(25-18)16-4-8-21-9-5-16/h1,3-6,8-10,12-15H,2,7,11H2,(H,24,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.429 g/mol  logS: -3.42997  SlogP: 2.9848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266213  Sterimol/B1: 2.9434  Sterimol/B2: 3.52426  Sterimol/B3: 4.06751
  Sterimol/B4: 11.0615  Sterimol/L: 18.1112 
 
 Surface and Volume Properties
  Accessible surface: 666.068  Positive charged surface: 532.007  Negative charged surface: 124.567  Volume: 353
  Hydrophobic surface: 467.813  Hydrophilic surface: 198.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02614447
PEAKDALE-ZINC01738548