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ENAMINE-ZINC03290133

 MMsINC code: MMs01352829
Type: Neutral
Formula: C22H19N3O3
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1\C=C(\C#N)/C(OCC)=O)-c1ccccc1
InChI:   InChI=1/C22H19N3O3/c1-3-28-22(26)17(14-23)13-18-15-25(19-7-5-4-6-8-19)24-21(18)16-9-11-20(27-2)12-10-16/h4-13,15H,3H2,1-2H3/b17-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.412 g/mol  logS: -5.58607  SlogP: 4.01798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246006  Sterimol/B1: 1.99223  Sterimol/B2: 2.89802  Sterimol/B3: 2.96829
  Sterimol/B4: 13.7089  Sterimol/L: 15.7222 
 
 Surface and Volume Properties
  Accessible surface: 668.314  Positive charged surface: 396.278  Negative charged surface: 272.036  Volume: 362.5
  Hydrophobic surface: 517.653  Hydrophilic surface: 150.661
 
 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


MMs01352830
ENAMINE-ZINC03290133