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PUBCHEM-ZINC06036601

 MMsINC code: MMs03506500
Type: Ionized
Formula: C8H21N2O2+
SMILES:   OC(CNCC[NH2+]CC(O)C)C
InChI:   InChI=1/C8H20N2O2/c1-7(11)5-9-3-4-10-6-8(2)12/h7-12H,3-6H2,1-2H3/p+1/t7-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.268 g/mol  logS: 0.65063  SlogP: -2.099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368967  Sterimol/B1: 2.59964  Sterimol/B2: 2.74687  Sterimol/B3: 2.77073
  Sterimol/B4: 3.90112  Sterimol/L: 15.8384 
 
 Surface and Volume Properties
  Accessible surface: 446.364  Positive charged surface: 370.237  Negative charged surface: 76.1271  Volume: 196.5
  Hydrophobic surface: 280.333  Hydrophilic surface: 166.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs03506499
PUBCHEM-ZINC06036601