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CHEMBRIDGE-ZINC04703435

 MMsINC code: MMs00778812
Type: Neutral
Formula: C18H29ClN2+2
SMILES:   Clc1cc(ccc1)C[NH+]1CCC([NH+]2CCCCCC2)CC1
InChI:   InChI=1/C18H27ClN2/c19-17-7-5-6-16(14-17)15-20-12-8-18(9-13-20)21-10-3-1-2-4-11-21/h5-7,14,18H,1-4,8-13,15H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.653 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: 0.126106  Sterimol/B1: 2.61344  Sterimol/B2: 2.98214  Sterimol/B3: 6.02348
  Sterimol/B4: 6.23822  Sterimol/L: 15.2103 
 
 Surface and Volume Properties
  Accessible surface: 567.495  Positive charged surface: 412.069  Negative charged surface: 155.426  Volume: 329.125
  Hydrophobic surface: 529.286  Hydrophilic surface: 38.209
 
 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


MMs00778813
CHEMBRIDGE-ZINC04703435