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CHEMBRIDGE-ZINC00292619

 MMsINC code: MMs00602461
Type: Neutral
Formula: C13H18N2O2
SMILES:   O=C(N(CC)CC)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C13H18N2O2/c1-4-15(5-2)13(17)11-6-8-12(9-7-11)14-10(3)16/h6-9H,4-5H2,1-3H3,(H,14,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -2.28889  SlogP: 2.127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535954  Sterimol/B1: 2.48062  Sterimol/B2: 2.64497  Sterimol/B3: 4.06034
  Sterimol/B4: 5.87941  Sterimol/L: 15.1018 
 
 Surface and Volume Properties
  Accessible surface: 469.652  Positive charged surface: 302.994  Negative charged surface: 166.658  Volume: 239.5
  Hydrophobic surface: 348.753  Hydrophilic surface: 120.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.