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PUBCHEM-ZINC02010265

 MMsINC code: MMs02848654
Type: Ionized
Formula: C10H22N2O2+2
SMILES:   O=CCC[NH2+]CCCC[NH2+]CCC=O
InChI:   InChI=1/C10H20N2O2/c13-9-3-7-11-5-1-2-6-12-8-4-10-14/h9-12H,1-8H2/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.5734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.298 g/mol  logS: 0.69188  SlogP: -1.9286  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0221758  Sterimol/B1: 2.37921  Sterimol/B2: 2.38639  Sterimol/B3: 2.79927
  Sterimol/B4: 3.63071  Sterimol/L: 18.5513 
 
 Surface and Volume Properties
  Accessible surface: 490.584  Positive charged surface: 405.464  Negative charged surface: 85.1194  Volume: 223.625
  Hydrophobic surface: 305.085  Hydrophilic surface: 185.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02848653
PUBCHEM-ZINC02010265