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CHEMBRIDGE-ZINC02073202

 MMsINC code: MMs00701450
Type: Neutral
Formula: C17H21N4+
SMILES:   [nH+]1c2c(n(CCCC)c1NCc1ncccc1)cccc2
InChI:   InChI=1/C17H20N4/c1-2-3-12-21-16-10-5-4-9-15(16)20-17(21)19-13-14-8-6-7-11-18-14/h4-11H,2-3,12-13H2,1H3,(H,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.321948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.383 g/mol  logS: -3.77928  SlogP: 3.7954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467096  Sterimol/B1: 2.14239  Sterimol/B2: 2.5133  Sterimol/B3: 4.08455
  Sterimol/B4: 10.0636  Sterimol/L: 15.5974 
 
 Surface and Volume Properties
  Accessible surface: 562.703  Positive charged surface: 402.707  Negative charged surface: 159.996  Volume: 295.625
  Hydrophobic surface: 486.708  Hydrophilic surface: 75.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs00701451
CHEMBRIDGE-ZINC02073202