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IBS-ZINC04785992

 MMsINC code: MMs01893406
Type: Ionized
Formula: C12H26N3O+
SMILES:   O\N=C(/N)\CCCCCC[NH+]1CCCCC1
InChI:   InChI=1/C12H25N3O/c13-12(14-16)8-4-1-2-5-9-15-10-6-3-7-11-15/h16H,1-11H2,(H2,13,14)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.86277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.36 g/mol  logS: -1.31442  SlogP: 0.7521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467091  Sterimol/B1: 3.08632  Sterimol/B2: 3.41079  Sterimol/B3: 3.44295
  Sterimol/B4: 4.11536  Sterimol/L: 16.7653 
 
 Surface and Volume Properties
  Accessible surface: 517.108  Positive charged surface: 433.133  Negative charged surface: 83.9752  Volume: 255.125
  Hydrophobic surface: 355.411  Hydrophilic surface: 161.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs01893405
IBS-ZINC04785992