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ENAMINE-ZINC06787958

 MMsINC code: MMs01697847
Type: Neutral
Formula: C13H18N2O2
SMILES:   O=C(N(CC)CC)c1cc(NC(=O)C)ccc1
InChI:   InChI=1/C13H18N2O2/c1-4-15(5-2)13(17)11-7-6-8-12(9-11)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)=68.0363 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: 0.057134  Sterimol/B1: 2.44442  Sterimol/B2: 3.75397  Sterimol/B3: 4.4791
  Sterimol/B4: 5.35843  Sterimol/L: 14.4911 
 
 Surface and Volume Properties
  Accessible surface: 465.287  Positive charged surface: 299.485  Negative charged surface: 165.802  Volume: 239.625
  Hydrophobic surface: 349.321  Hydrophilic surface: 115.966
 
 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.