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ASINEX-ZINC00182112

 MMsINC code: MMs00086550
Type: Tautomer
Formula: C15H30N2+2
SMILES:   [NH+]1(CC[NH+](CC1)C(CC)C)CC1CCC=CC1
InChI:   InChI=1/C15H28N2/c1-3-14(2)17-11-9-16(10-12-17)13-15-7-5-4-6-8-15/h4-5,14-15H,3,6-13H2,1-2H3/p+2/t14-,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.419 g/mol  logS: -1.35262  SlogP: -0.0754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108024  Sterimol/B1: 1.969  Sterimol/B2: 2.59303  Sterimol/B3: 5.11783
  Sterimol/B4: 5.89302  Sterimol/L: 14.912 
 
 Surface and Volume Properties
  Accessible surface: 514.221  Positive charged surface: 420.551  Negative charged surface: 93.67  Volume: 283.75
  Hydrophobic surface: 413.93  Hydrophilic surface: 100.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs00086549
ASINEX-ZINC00182112