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PUBCHEM-ZINC02002316

 MMsINC code: MMs02844166
Type: Neutral
Formula: C12H19FN2O
SMILES:   Fc1cc(ccc1N)C(O)CNC(C)(C)C
InChI:   InChI=1/C12H19FN2O/c1-12(2,3)15-7-11(16)8-4-5-10(14)9(13)6-8/h4-6,11,15-16H,7,14H2,1-3H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.295 g/mol  logS: -1.92033  SlogP: 1.9249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104264  Sterimol/B1: 2.47291  Sterimol/B2: 2.50412  Sterimol/B3: 4.94813
  Sterimol/B4: 4.98168  Sterimol/L: 14.1975 
 
 Surface and Volume Properties
  Accessible surface: 458.526  Positive charged surface: 292.659  Negative charged surface: 165.867  Volume: 230.75
  Hydrophobic surface: 292.646  Hydrophilic surface: 165.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02844167
PUBCHEM-ZINC02002316