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NCID-ZINC01695041

 MMsINC code: MMs02326090
Type: Tautomer
Formula: C9H22Cl2N2+2
SMILES:   ClCC[NH2+]CCCCC[NH2+]CCCl
InChI:   InChI=1/C9H20Cl2N2/c10-4-8-12-6-2-1-3-7-13-9-5-11/h12-13H,1-9H2/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.195 g/mol  logS: -1.21151  SlogP: -0.2389  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0267127  Sterimol/B1: 2.13804  Sterimol/B2: 2.38029  Sterimol/B3: 2.39001
  Sterimol/B4: 3.17985  Sterimol/L: 19.5727 
 
 Surface and Volume Properties
  Accessible surface: 513.054  Positive charged surface: 360.36  Negative charged surface: 152.694  Volume: 236.375
  Hydrophobic surface: 302.102  Hydrophilic surface: 210.952
 
 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:


MMs02326089
NCID-ZINC01695041