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ENAMINE-ZINC03885043

 MMsINC code: MMs01526935
Type: Neutral
Formula: C22H20N2O2
SMILES:   OC(=O)c1c2c(nc3c1cccc3)/C(/CC2)=C/c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H20N2O2/c1-24(2)16-10-7-14(8-11-16)13-15-9-12-18-20(22(25)26)17-5-3-4-6-19(17)23-21(15)18/h3-8,10-11,13H,9,12H2,1-2H3,(H,25,26)/b15-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.414 g/mol  logS: -4.34581  SlogP: 4.48577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108999  Sterimol/B1: 2.83175  Sterimol/B2: 2.91078  Sterimol/B3: 3.77906
  Sterimol/B4: 6.41992  Sterimol/L: 18.6608 
 
 Surface and Volume Properties
  Accessible surface: 608.171  Positive charged surface: 392.569  Negative charged surface: 210.743  Volume: 339.25
  Hydrophobic surface: 500.28  Hydrophilic surface: 107.891
 
 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


MMs01526936
ENAMINE-ZINC03885043