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PUBCHEM-ZINC02518823

 MMsINC code: MMs02891793
Type: Neutral
Formula: C12H18N2O2
SMILES:   O(CCN(C)C)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C12H18N2O2/c1-10(15)13-11-4-6-12(7-5-11)16-9-8-14(2)3/h4-7H,8-9H2,1-3H3,(H,13,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.288 g/mol  logS: -1.5426  SlogP: 1.5854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431459  Sterimol/B1: 3.33068  Sterimol/B2: 3.62323  Sterimol/B3: 3.68155
  Sterimol/B4: 3.88972  Sterimol/L: 16.0887 
 
 Surface and Volume Properties
  Accessible surface: 479.585  Positive charged surface: 364.403  Negative charged surface: 115.182  Volume: 229.75
  Hydrophobic surface: 421.154  Hydrophilic surface: 58.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02891794
PUBCHEM-ZINC02518823