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PUBCHEM-ZINC05113183

 MMsINC code: MMs03201535
Type: Ionized
Formula: C8H21N3O2+2
SMILES:   O(C(=O)C(N)CCCC[NH3+])CC[NH3+]
InChI:   InChI=1/C8H19N3O2/c9-4-2-1-3-7(11)8(12)13-6-5-10/h7H,1-6,9-11H2/p+2/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.8556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.275 g/mol  logS: 0.37068  SlogP: -2.489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584219  Sterimol/B1: 2.40205  Sterimol/B2: 3.70427  Sterimol/B3: 4.21856
  Sterimol/B4: 4.23347  Sterimol/L: 14.8744 
 
 Surface and Volume Properties
  Accessible surface: 461.369  Positive charged surface: 410.173  Negative charged surface: 51.195  Volume: 205.125
  Hydrophobic surface: 215.893  Hydrophilic surface: 245.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03201534
PUBCHEM-ZINC05113183