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PEAKDALE-ZINC01738493

 MMsINC code: MMs02614430
Type: Neutral
Formula: C20H20N7+
SMILES:   [nH+]1ccn(c1)CCCNc1nc(nc(c1)-c1cccnc1)-c1ncccc1
InChI:   InChI=1/C20H19N7/c1-2-8-23-17(6-1)20-25-18(16-5-3-7-21-14-16)13-19(26-20)24-9-4-11-27-12-10-22-15-27/h1-3,5-8,10,12-15H,4,9,11H2,(H,24,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1843 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: 0.0239665  Sterimol/B1: 2.50116  Sterimol/B2: 3.47485  Sterimol/B3: 3.5577
  Sterimol/B4: 12.1406  Sterimol/L: 18.1218 
 
 Surface and Volume Properties
  Accessible surface: 678.061  Positive charged surface: 530.668  Negative charged surface: 142.338  Volume: 356.125
  Hydrophobic surface: 474.726  Hydrophilic surface: 203.335
 
 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


MMs02614431
PEAKDALE-ZINC01738493