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CHEMBLOCK-ZINC00062696

 MMsINC code: MMs00492627
Type: Neutral
Formula: C17H27ClN2+2
SMILES:   Clc1ccc(cc1)C([NH+]1CCCCC1)[NH+]1CCCCC1
InChI:   InChI=1/C17H25ClN2/c18-16-9-7-15(8-10-16)17(19-11-3-1-4-12-19)20-13-5-2-6-14-20/h7-10,17H,1-6,11-14H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.87 g/mol  logS: -3.22876  SlogP: 1.5717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29444  Sterimol/B1: 3.06001  Sterimol/B2: 4.59451  Sterimol/B3: 4.96403
  Sterimol/B4: 8.11602  Sterimol/L: 12.1753 
 
 Surface and Volume Properties
  Accessible surface: 538.077  Positive charged surface: 370.404  Negative charged surface: 167.673  Volume: 311.25
  Hydrophobic surface: 519.845  Hydrophilic surface: 18.232
 
 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


MMs00492628
CHEMBLOCK-ZINC00062696