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PUBCHEM-ZINC05134444

 MMsINC code: MMs03209410
Type: Ionized
Formula: C7H14I2N+
SMILES:   ICC1[NH2+]C(CCC1)CI
InChI:   InChI=1/C7H13I2N/c8-4-6-2-1-3-7(5-9)10-6/h6-7,10H,1-5H2/p+1/t6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.004 g/mol  logS: -3.70378  SlogP: 1.3409  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.274363  Sterimol/B1: 2.55643  Sterimol/B2: 2.64571  Sterimol/B3: 3.49867
  Sterimol/B4: 7.49454  Sterimol/L: 9.80321 
 
 Surface and Volume Properties
  Accessible surface: 391.099  Positive charged surface: 202.249  Negative charged surface: 188.85  Volume: 201.875
  Hydrophobic surface: 375.646  Hydrophilic surface: 15.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03209409
PUBCHEM-ZINC05134444