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CHEMBRIDGE-ZINC02497378

 MMsINC code: MMs00711638
Type: Neutral
Formula: C18H38N2+2
SMILES:   [NH+](CC[NH+](CCC=1C(CCCC=1C)(C)C)C)(CC)CC
InChI:   InChI=1/C18H36N2/c1-7-20(8-2)15-14-19(6)13-11-17-16(3)10-9-12-18(17,4)5/h7-15H2,1-6H3/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.516 g/mol  logS: -3.32015  SlogP: 1.3425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839927  Sterimol/B1: 2.5745  Sterimol/B2: 2.58583  Sterimol/B3: 5.43792
  Sterimol/B4: 7.17403  Sterimol/L: 16.5762 
 
 Surface and Volume Properties
  Accessible surface: 609.159  Positive charged surface: 500.369  Negative charged surface: 108.79  Volume: 349
  Hydrophobic surface: 490.114  Hydrophilic surface: 119.045
 
 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


MMs00711639
CHEMBRIDGE-ZINC02497378