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PEAKDALE-ZINC01738520

 MMsINC code: MMs02614438
Type: Neutral
Formula: C20H20N7+
SMILES:   [nH+]1ccn(c1)CCCNc1nc(nc(c1)-c1cccnc1)-c1cccnc1
InChI:   InChI=1/C20H19N7/c1-4-16(13-21-6-1)18-12-19(24-8-3-10-27-11-9-23-15-27)26-20(25-18)17-5-2-7-22-14-17/h1-2,4-7,9,11-15H,3,8,10H2,(H,24,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2669 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: 0.0254762  Sterimol/B1: 3.01037  Sterimol/B2: 3.54836  Sterimol/B3: 3.99154
  Sterimol/B4: 11.0884  Sterimol/L: 17.5105 
 
 Surface and Volume Properties
  Accessible surface: 668.797  Positive charged surface: 528.012  Negative charged surface: 131.009  Volume: 354.5
  Hydrophobic surface: 466.15  Hydrophilic surface: 202.647
 
 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


MMs02614439
PEAKDALE-ZINC01738520