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PUBCHEM-ZINC05138353

 MMsINC code: MMs03210344
Type: Ionized
Formula: C12H21N2O2+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ccc(N)cc1
InChI:   InChI=1/C12H20N2O2/c1-9(2)14-7-11(15)8-16-12-5-3-10(13)4-6-12/h3-6,9,11,14-15H,7-8,13H2,1-2H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.312 g/mol  logS: -1.35057  SlogP: -0.0197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06612  Sterimol/B1: 3.2276  Sterimol/B2: 3.48136  Sterimol/B3: 3.98627
  Sterimol/B4: 3.99656  Sterimol/L: 16.3348 
 
 Surface and Volume Properties
  Accessible surface: 493.074  Positive charged surface: 362.828  Negative charged surface: 130.246  Volume: 240.625
  Hydrophobic surface: 338.103  Hydrophilic surface: 154.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03210343
PUBCHEM-ZINC05138353