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PUBCHEM-ZINC02012817

 MMsINC code: MMs02850236
Type: Ionized
Formula: C10H24Cl2N2+2
SMILES:   ClCC[NH2+]CCCCCC[NH2+]CCCl
InChI:   InChI=1/C10H22Cl2N2/c11-5-9-13-7-3-1-2-4-8-14-10-6-12/h13-14H,1-10H2/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.222 g/mol  logS: -1.41328  SlogP: 0.1512  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0227905  Sterimol/B1: 2.2188  Sterimol/B2: 2.38091  Sterimol/B3: 2.38656
  Sterimol/B4: 3.13219  Sterimol/L: 20.8206 
 
 Surface and Volume Properties
  Accessible surface: 543.204  Positive charged surface: 385.358  Negative charged surface: 157.847  Volume: 254.875
  Hydrophobic surface: 328.335  Hydrophilic surface: 214.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02850235
PUBCHEM-ZINC02012817