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ENAMINE-ZINC05634014

 MMsINC code: MMs01629213
Type: Neutral
Formula: C19H20N2O3
SMILES:   O(C)c1cc(ccc1)\C=C\C(=O)NNC(=O)c1ccc(cc1)CC
InChI:   InChI=1/C19H20N2O3/c1-3-14-7-10-16(11-8-14)19(23)21-20-18(22)12-9-15-5-4-6-17(13-15)24-2/h4-13H,3H2,1-2H3,(H,20,22)(H,21,23)/b12-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -5.12874  SlogP: 2.73197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0069431  Sterimol/B1: 2.06562  Sterimol/B2: 2.76062  Sterimol/B3: 3.47854
  Sterimol/B4: 5.05575  Sterimol/L: 22.5466 
 
 Surface and Volume Properties
  Accessible surface: 624.769  Positive charged surface: 371.391  Negative charged surface: 253.379  Volume: 321.375
  Hydrophobic surface: 488.052  Hydrophilic surface: 136.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.