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NCID-ZINC01653231

 MMsINC code: MMs02292296
Type: Neutral
Formula: C11H27ClN2+2
SMILES:   ClC(C[NH+](CC)CC)C[NH+](CC)CC
InChI:   InChI=1/C11H25ClN2/c1-5-13(6-2)9-11(12)10-14(7-3)8-4/h11H,5-10H2,1-4H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.804 g/mol  logS: -1.41166  SlogP: -0.1369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903682  Sterimol/B1: 2.43358  Sterimol/B2: 3.32122  Sterimol/B3: 3.80154
  Sterimol/B4: 6.29345  Sterimol/L: 12.648 
 
 Surface and Volume Properties
  Accessible surface: 486.011  Positive charged surface: 366.283  Negative charged surface: 119.728  Volume: 254.125
  Hydrophobic surface: 336.842  Hydrophilic surface: 149.169
 
 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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Ions/Tautomers related molecules


MMs02292297
NCID-ZINC01653231