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ENAMINE-ZINC03559782

 MMsINC code: MMs01508340
Type: Neutral
Formula: C18H18N2O3
SMILES:   O(CCC(=O)Nc1cc(ccc1)C#N)c1ccc(OCC)cc1
InChI:   InChI=1/C18H18N2O3/c1-2-22-16-6-8-17(9-7-16)23-11-10-18(21)20-15-5-3-4-14(12-15)13-19/h3-9,12H,2,10-11H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.353 g/mol  logS: -4.04213  SlogP: 3.36458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155766  Sterimol/B1: 2.55611  Sterimol/B2: 3.58152  Sterimol/B3: 4.37773
  Sterimol/B4: 6.64896  Sterimol/L: 19.2065 
 
 Surface and Volume Properties
  Accessible surface: 610.231  Positive charged surface: 378.859  Negative charged surface: 231.372  Volume: 305.375
  Hydrophobic surface: 453.653  Hydrophilic surface: 156.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.