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NCID-ZINC01595115

 MMsINC code: MMs02249441
Type: Neutral
Formula: C17H28N6S+2
SMILES:   S=C1N(c2c(ncnc2)N1C[NH+]1CCCCC1)C[NH+]1CCCCC1
InChI:   InChI=1/C17H26N6S/c24-17-22(13-20-7-3-1-4-8-20)15-11-18-12-19-16(15)23(17)14-21-9-5-2-6-10-21/h11-12H,1-10,13-14H2/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.987517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.519 g/mol  logS: -2.96551  SlogP: -0.5595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079091  Sterimol/B1: 2.6461  Sterimol/B2: 3.39684  Sterimol/B3: 4.12294
  Sterimol/B4: 7.23331  Sterimol/L: 16.6462 
 
 Surface and Volume Properties
  Accessible surface: 592.839  Positive charged surface: 472.979  Negative charged surface: 119.86  Volume: 345.125
  Hydrophobic surface: 454.288  Hydrophilic surface: 138.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02249442
NCID-ZINC01595115