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PEAKDALE-ZINC01738631

 MMsINC code: MMs02614471
Type: Neutral
Formula: C20H20N7+
SMILES:   [nH+]1ccn(c1)CCCNc1nc(nc(c1)-c1ccncc1)-c1ncccc1
InChI:   InChI=1/C20H19N7/c1-2-7-23-17(4-1)20-25-18(16-5-9-21-10-6-16)14-19(26-20)24-8-3-12-27-13-11-22-15-27/h1-2,4-7,9-11,13-15H,3,8,12H2,(H,24,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.429 g/mol  logS: -3.39877  SlogP: 2.9848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272719  Sterimol/B1: 2.49009  Sterimol/B2: 3.11609  Sterimol/B3: 3.82139
  Sterimol/B4: 11.929  Sterimol/L: 18.0957 
 
 Surface and Volume Properties
  Accessible surface: 674.937  Positive charged surface: 535.561  Negative charged surface: 134.967  Volume: 354.25
  Hydrophobic surface: 476.127  Hydrophilic surface: 198.81
 
 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


MMs02614472
PEAKDALE-ZINC01738631