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CHEMBRIDGE-ZINC02498738

 MMsINC code: MMs00711815
Type: Tautomer
Formula: C16H30N2+2
SMILES:   [NH+](CCc1ccccc1)(CC[NH+](CC)CC)CC
InChI:   InChI=1/C16H28N2/c1-4-17(5-2)14-15-18(6-3)13-12-16-10-8-7-9-11-16/h7-11H,4-6,12-15H2,1-3H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.43 g/mol  logS: -2.14854  SlogP: 0.05857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667562  Sterimol/B1: 2.53403  Sterimol/B2: 2.89232  Sterimol/B3: 3.92918
  Sterimol/B4: 8.11254  Sterimol/L: 17.0339 
 
 Surface and Volume Properties
  Accessible surface: 562.352  Positive charged surface: 413.463  Negative charged surface: 148.888  Volume: 302.25
  Hydrophobic surface: 459.122  Hydrophilic surface: 103.23
 
 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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Parent related molecule:


MMs00711814
CHEMBRIDGE-ZINC02498738