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ASINEX-ZINC06375904

 MMsINC code: MMs00441708
Type: Ionized
Formula: C12H24N3O+
SMILES:   O=C(NC1CCCCC1)N1CC[NH+](CC1)C
InChI:   InChI=1/C12H23N3O/c1-14-7-9-15(10-8-14)12(16)13-11-5-3-2-4-6-11/h11H,2-10H2,1H3,(H,13,16)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.344 g/mol  logS: -0.99182  SlogP: -0.141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984585  Sterimol/B1: 2.15614  Sterimol/B2: 3.2782  Sterimol/B3: 3.96047
  Sterimol/B4: 4.89359  Sterimol/L: 14.9934 
 
 Surface and Volume Properties
  Accessible surface: 478.959  Positive charged surface: 424.486  Negative charged surface: 54.472  Volume: 244.875
  Hydrophobic surface: 396.658  Hydrophilic surface: 82.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs00441707
ASINEX-ZINC06375904