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PUBCHEM-ZINC01532818

 MMsINC code: MMs02813737
Type: Ionized
Formula: C9H23N3O+2
SMILES:   O=C(NCCCC[NH2+]CCC[NH3+])C
InChI:   InChI=1/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.303 g/mol  logS: 0.2147  SlogP: -1.9019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211369  Sterimol/B1: 2.38049  Sterimol/B2: 2.38472  Sterimol/B3: 2.40249
  Sterimol/B4: 3.86699  Sterimol/L: 18.1513 
 
 Surface and Volume Properties
  Accessible surface: 484.223  Positive charged surface: 413.081  Negative charged surface: 71.1426  Volume: 214.75
  Hydrophobic surface: 309.28  Hydrophilic surface: 174.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs02813736
PUBCHEM-ZINC01532818