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ENAMINE-ZINC03326006

 MMsINC code: MMs01373241
Type: Ionized
Formula: C14H21N2O2+
SMILES:   O=C(C)c1ccc(NC(=O)C([NH2+]C(C)C)C)cc1
InChI:   InChI=1/C14H20N2O2/c1-9(2)15-10(3)14(18)16-13-7-5-12(6-8-13)11(4)17/h5-10,15H,1-4H3,(H,16,18)/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.334 g/mol  logS: -2.62342  SlogP: 1.188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051749  Sterimol/B1: 2.09057  Sterimol/B2: 2.71308  Sterimol/B3: 5.15373
  Sterimol/B4: 5.25095  Sterimol/L: 17.0035 
 
 Surface and Volume Properties
  Accessible surface: 524.589  Positive charged surface: 335.282  Negative charged surface: 189.307  Volume: 263.875
  Hydrophobic surface: 381.623  Hydrophilic surface: 142.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01373240
ENAMINE-ZINC03326006