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CHEMBLOCK-ZINC00077342

 MMsINC code: MMs00494238
Type: Neutral
Formula: C17H29N7+2
SMILES:   [NH+]1(CCCCC1)CNc1ncnc2n(cnc12)C[NH+]1CCCCC1
InChI:   InChI=1/C17H27N7/c1-3-7-22(8-4-1)12-21-16-15-17(19-11-18-16)24(13-20-15)14-23-9-5-2-6-10-23/h11,13H,1-10,12,14H2,(H,18,19,21)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.05041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.468 g/mol  logS: -2.13997  SlogP: -0.4428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553952  Sterimol/B1: 2.50177  Sterimol/B2: 3.46374  Sterimol/B3: 4.64309
  Sterimol/B4: 5.75581  Sterimol/L: 18.682 
 
 Surface and Volume Properties
  Accessible surface: 612.299  Positive charged surface: 540.403  Negative charged surface: 71.8965  Volume: 342.25
  Hydrophobic surface: 484.623  Hydrophilic surface: 127.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00494239
CHEMBLOCK-ZINC00077342