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ASINEX-ZINC00300642

 MMsINC code: MMs00113776
Type: Tautomer
Formula: C11H22N2+2
SMILES:   [NH2+]1CC[NH+](CC1)CC1CCC=CC1
InChI:   InChI=1/C11H20N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-2,11-12H,3-10H2/p+2/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.311 g/mol  logS: -0.36548  SlogP: -1.1954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1302  Sterimol/B1: 2.66407  Sterimol/B2: 3.10612  Sterimol/B3: 4.05198
  Sterimol/B4: 4.10403  Sterimol/L: 12.5259 
 
 Surface and Volume Properties
  Accessible surface: 416.482  Positive charged surface: 367.261  Negative charged surface: 49.2209  Volume: 211.875
  Hydrophobic surface: 311.563  Hydrophilic surface: 104.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs00113775
ASINEX-ZINC00300642