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ENAMINE-ZINC06401621

 MMsINC code: MMs01662857
Type: Neutral
Formula: C19H22N2O3
SMILES:   O(CC(=O)c1cc(n(CCCOC)c1C)C)c1cc(ccc1)C#N
InChI:   InChI=1/C19H22N2O3/c1-14-10-18(15(2)21(14)8-5-9-23-3)19(22)13-24-17-7-4-6-16(11-17)12-20/h4,6-7,10-11H,5,8-9,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.396 g/mol  logS: -3.19386  SlogP: 3.54122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281173  Sterimol/B1: 2.2621  Sterimol/B2: 2.97444  Sterimol/B3: 4.30102
  Sterimol/B4: 7.07406  Sterimol/L: 21.0861 
 
 Surface and Volume Properties
  Accessible surface: 634.976  Positive charged surface: 412.744  Negative charged surface: 222.231  Volume: 334.375
  Hydrophobic surface: 501.659  Hydrophilic surface: 133.317
 
 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.