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AURORAFEINCHEMIE-ZINC02510612

 MMsINC code: MMs00453725
Type: Ionized
Formula: C11H27N3O2+2
SMILES:   O(C(C)(C)C)C(=O)NCCC[NH2+]CCC[NH3+]
InChI:   InChI=1/C11H25N3O2/c1-11(2,3)16-10(15)14-9-5-8-13-7-4-6-12/h13H,4-9,12H2,1-3H3,(H,14,15)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.0375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.356 g/mol  logS: -0.63462  SlogP: -0.9034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299006  Sterimol/B1: 2.41995  Sterimol/B2: 2.79293  Sterimol/B3: 4.33631
  Sterimol/B4: 4.86637  Sterimol/L: 18.9013 
 
 Surface and Volume Properties
  Accessible surface: 553.614  Positive charged surface: 475.139  Negative charged surface: 78.474  Volume: 259.75
  Hydrophobic surface: 339.083  Hydrophilic surface: 214.531
 
 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:


MMs00453724
AURORAFEINCHEMIE-ZINC02510612