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PEAKDALE-ZINC01736357

 MMsINC code: MMs02614053
Type: Neutral
Formula: C17H20N5+
SMILES:   [nH+]1ccn(c1)CCCNc1ncc(cn1)-c1ccc(cc1)C
InChI:   InChI=1/C17H19N5/c1-14-3-5-15(6-4-14)16-11-20-17(21-12-16)19-7-2-9-22-10-8-18-13-22/h3-6,8,10-13H,2,7,9H2,1H3,(H,19,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.382 g/mol  logS: -4.05619  SlogP: 2.83622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022124  Sterimol/B1: 3.39043  Sterimol/B2: 3.40995  Sterimol/B3: 3.4114
  Sterimol/B4: 3.96391  Sterimol/L: 20.8694 
 
 Surface and Volume Properties
  Accessible surface: 598.336  Positive charged surface: 479.397  Negative charged surface: 113.521  Volume: 304.625
  Hydrophobic surface: 430.13  Hydrophilic surface: 168.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02614054
PEAKDALE-ZINC01736357