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NCID-ZINC04706423

 MMsINC code: MMs02395044
Type: Tautomer
Formula: C16H36Cl2N2+2
SMILES:   ClCC[NH+](CCCCCCCCCC[NH+](CCCl)C)C
InChI:   InChI=1/C16H34Cl2N2/c1-19(15-11-17)13-9-7-5-3-4-6-8-10-14-20(2)16-12-18/h3-16H2,1-2H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.384 g/mol  logS: -3.73606  SlogP: 1.6142  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0241845  Sterimol/B1: 2.12678  Sterimol/B2: 2.26648  Sterimol/B3: 3.95166
  Sterimol/B4: 4.96693  Sterimol/L: 25.1407 
 
 Surface and Volume Properties
  Accessible surface: 699.219  Positive charged surface: 528.78  Negative charged surface: 170.439  Volume: 358.625
  Hydrophobic surface: 485.668  Hydrophilic surface: 213.551
 
 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:


MMs02395043
NCID-ZINC04706423