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PUBCHEM-ZINC05113207

 MMsINC code: MMs03201561
Type: Ionized
Formula: C10H25N3O2+2
SMILES:   O=C([O-])C([NH3+])CCCC[NH2+]CCCC[NH3+]
InChI:   InChI=1/C10H23N3O2/c11-6-2-4-8-13-7-3-1-5-9(12)10(14)15/h9,13H,1-8,11-12H2,(H,14,15)/p+2/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.329 g/mol  logS: 0.06783  SlogP: -3.8974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025811  Sterimol/B1: 2.69549  Sterimol/B2: 2.99328  Sterimol/B3: 3.085
  Sterimol/B4: 4.37728  Sterimol/L: 18.5665 
 
 Surface and Volume Properties
  Accessible surface: 513.139  Positive charged surface: 434.151  Negative charged surface: 78.9882  Volume: 237.75
  Hydrophobic surface: 258.653  Hydrophilic surface: 254.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 3
  Chiral centers: 1
 
 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:


MMs03201560
PUBCHEM-ZINC05113207