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ENAMINE-ZINC05108512

 MMsINC code: MMs01586720
Type: Neutral
Formula: C18H20N2O3
SMILES:   O(CC(=O)c1cc(n(CCOC)c1C)C)c1ccc(cc1)C#N
InChI:   InChI=1/C18H20N2O3/c1-13-10-17(14(2)20(13)8-9-22-3)18(21)12-23-16-6-4-15(11-19)5-7-16/h4-7,10H,8-9,12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.369 g/mol  logS: -2.99209  SlogP: 3.15112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348819  Sterimol/B1: 2.22624  Sterimol/B2: 2.73255  Sterimol/B3: 4.17264
  Sterimol/B4: 7.0983  Sterimol/L: 20.6743 
 
 Surface and Volume Properties
  Accessible surface: 604.751  Positive charged surface: 386.809  Negative charged surface: 217.942  Volume: 315.375
  Hydrophobic surface: 471.737  Hydrophilic surface: 133.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.