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PUBCHEM-ZINC05819729

 MMsINC code: MMs03398838
Type: Ionized
Formula: C10H28N4+2
SMILES:   [NH3+]CCCNC(NCCC[NH3+])CCC
InChI:   InChI=1/C10H26N4/c1-2-5-10(13-8-3-6-11)14-9-4-7-12/h10,13-14H,2-9,11-12H2,1H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-23.7426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.362 g/mol  logS: 0.21317  SlogP: -1.4442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619766  Sterimol/B1: 2.21685  Sterimol/B2: 2.82598  Sterimol/B3: 2.99406
  Sterimol/B4: 9.79115  Sterimol/L: 13.7167 
 
 Surface and Volume Properties
  Accessible surface: 517.679  Positive charged surface: 476.102  Negative charged surface: 41.5779  Volume: 241.875
  Hydrophobic surface: 304.722  Hydrophilic surface: 212.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs03398837
PUBCHEM-ZINC05819729