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NCID-ZINC01645244

 MMsINC code: MMs02286172
Type: Neutral
Formula: C16H28N8+4
SMILES:   [NH+]1(CC[NH+](CC[NH+](CC[NH+](CC1)CC#N)CC#N)CC#N)CC#N
InChI:   InChI=1/C16H24N8/c17-1-5-21-9-11-22(6-2-18)13-15-24(8-4-20)16-14-23(7-3-19)12-10-21/h5-16H2/p+4

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=273.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.456 g/mol  logS: -0.74286  SlogP: -6.36606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272935  Sterimol/B1: 3.83828  Sterimol/B2: 5.10505  Sterimol/B3: 5.25671
  Sterimol/B4: 7.13157  Sterimol/L: 12.5451 
 
 Surface and Volume Properties
  Accessible surface: 573.386  Positive charged surface: 407.774  Negative charged surface: 165.612  Volume: 353.75
  Hydrophobic surface: 226.193  Hydrophilic surface: 347.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 4
  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: 0
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Ions/Tautomers related molecules


MMs02286173
NCID-ZINC01645244


MMs02286174
NCID-ZINC01645244