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CHEMBRIDGE-ZINC02499259

 MMsINC code: MMs00711862
Type: Neutral
Formula: C18H32N2+2
SMILES:   [NH+](Cc1ccccc1)(CCCC)C1CC[NH+](CC1)CC
InChI:   InChI=1/C18H30N2/c1-3-5-13-20(16-17-9-7-6-8-10-17)18-11-14-19(4-2)15-12-18/h6-10,18H,3-5,11-16H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.468 g/mol  logS: -3.02923  SlogP: 1.2052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127632  Sterimol/B1: 2.27043  Sterimol/B2: 3.17044  Sterimol/B3: 4.41781
  Sterimol/B4: 9.45908  Sterimol/L: 15.763 
 
 Surface and Volume Properties
  Accessible surface: 584.381  Positive charged surface: 447.201  Negative charged surface: 137.18  Volume: 325.5
  Hydrophobic surface: 506.386  Hydrophilic surface: 77.995
 
 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


MMs00711863
CHEMBRIDGE-ZINC02499259