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PUBCHEM-ZINC03823782

 MMsINC code: MMs03077264
Type: Ionized
Formula: C14H37N8+3
SMILES:   [NH2+]1CC2(N)CNCC[NH2+]CC(N)(CNCC1)C[NH2+]CCNC2
InChI:   InChI=1/C14H34N8/c15-13-7-17-1-2-18-8-14(16,11-21-5-3-19-9-13)12-22-6-4-20-10-13/h17-22H,1-12,15-16H2/p+3/t13-,14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.506 g/mol  logS: 2.20059  SlogP: -7.1324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.52034  Sterimol/B1: 2.11983  Sterimol/B2: 3.13427  Sterimol/B3: 7.45377
  Sterimol/B4: 7.52456  Sterimol/L: 12.1262 
 
 Surface and Volume Properties
  Accessible surface: 519.278  Positive charged surface: 498.545  Negative charged surface: 20.7331  Volume: 339.125
  Hydrophobic surface: 323.777  Hydrophilic surface: 195.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03077263
PUBCHEM-ZINC03823782