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CHEMBRIDGE-ZINC04745504

 MMsINC code: MMs00782567
Type: Neutral
Formula: C18H29ClN2+2
SMILES:   Clc1ccc(cc1)C[NH+]1CCC([NH+]2CCCCCC2)CC1
InChI:   InChI=1/C18H27ClN2/c19-17-7-5-16(6-8-17)15-20-13-9-18(10-14-20)21-11-3-1-2-4-12-21/h5-8,18H,1-4,9-15H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.897 g/mol  logS: -3.34803  SlogP: 1.6126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122184  Sterimol/B1: 2.73461  Sterimol/B2: 4.94627  Sterimol/B3: 5.0781
  Sterimol/B4: 5.15422  Sterimol/L: 15.9617 
 
 Surface and Volume Properties
  Accessible surface: 570.17  Positive charged surface: 411.512  Negative charged surface: 158.658  Volume: 325.625
  Hydrophobic surface: 530.983  Hydrophilic surface: 39.187
 
 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


MMs00782568
CHEMBRIDGE-ZINC04745504