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PUBCHEM-ZINC06168481

 MMsINC code: MMs03576972
Type: Ionized
Formula: C13H26N3O3+
SMILES:   O(C(=O)C(NC(=O)N1CC[NH+](CC1)C)C(CC)C)C
InChI:   InChI=1/C13H25N3O3/c1-5-10(2)11(12(17)19-4)14-13(18)16-8-6-15(3)7-9-16/h10-11H,5-9H2,1-4H3,(H,14,18)/p+1/t10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.369 g/mol  logS: -1.17482  SlogP: -0.886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107816  Sterimol/B1: 2.13942  Sterimol/B2: 3.60397  Sterimol/B3: 4.01536
  Sterimol/B4: 8.08341  Sterimol/L: 15.1253 
 
 Surface and Volume Properties
  Accessible surface: 538.19  Positive charged surface: 452  Negative charged surface: 86.1901  Volume: 283.375
  Hydrophobic surface: 391.904  Hydrophilic surface: 146.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03576971
PUBCHEM-ZINC06168481