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CHEMBRIDGE-ZINC04955834

 MMsINC code: MMs00815117
Type: Ionized
Formula: C11H27N3O3+2
SMILES:   O1CC[NH+](CC1)CC(O)CN(CC(O)C[NH3+])C
InChI:   InChI=1/C11H25N3O3/c1-13(7-10(15)6-12)8-11(16)9-14-2-4-17-5-3-14/h10-11,15-16H,2-9,12H2,1H3/p+2/t10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.355 g/mol  logS: 1.0847  SlogP: -4.203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776402  Sterimol/B1: 2.15281  Sterimol/B2: 3.34475  Sterimol/B3: 3.68193
  Sterimol/B4: 5.94609  Sterimol/L: 15.6375 
 
 Surface and Volume Properties
  Accessible surface: 505.226  Positive charged surface: 462.522  Negative charged surface: 42.7035  Volume: 260
  Hydrophobic surface: 347.933  Hydrophilic surface: 157.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs00815116
CHEMBRIDGE-ZINC04955834