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ENAMINE-ZINC05827028

 MMsINC code: MMs01641379
Type: Neutral
Formula: C22H21N3O4
SMILES:   O(C)c1ccc(cc1)-c1n[nH]cc1CN(Cc1ccccc1)C(=O)\C=C\C(O)=O
InChI:   InChI=1/C22H21N3O4/c1-29-19-9-7-17(8-10-19)22-18(13-23-24-22)15-25(20(26)11-12-21(27)28)14-16-5-3-2-4-6-16/h2-13H,14-15H2,1H3,(H,23,24)(H,27,28)/b12-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -4.57618  SlogP: 3.7877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2979  Sterimol/B1: 2.653  Sterimol/B2: 4.38988  Sterimol/B3: 7.52918
  Sterimol/B4: 9.0501  Sterimol/L: 14.9228 
 
 Surface and Volume Properties
  Accessible surface: 665.467  Positive charged surface: 400.178  Negative charged surface: 265.289  Volume: 373
  Hydrophobic surface: 449.62  Hydrophilic surface: 215.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01641380
ENAMINE-ZINC05827028