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ASINEX-ZINC04454010

 MMsINC code: MMs00337985
Type: Neutral
Formula: C21H19N3O4
SMILES:   O(CC)c1cc(ccc1OCC(O)=O)\C=C(/C#N)\c1[nH]c2cc(ccc2n1)C
InChI:   InChI=1/C21H19N3O4/c1-3-27-19-10-14(5-7-18(19)28-12-20(25)26)9-15(11-22)21-23-16-6-4-13(2)8-17(16)24-21/h4-10H,3,12H2,1-2H3,(H,23,24)(H,25,26)/b15-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.4 g/mol  logS: -5.16837  SlogP: 3.7976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179251  Sterimol/B1: 2.49614  Sterimol/B2: 3.08618  Sterimol/B3: 3.5663
  Sterimol/B4: 9.3812  Sterimol/L: 20.6091 
 
 Surface and Volume Properties
  Accessible surface: 677.138  Positive charged surface: 411.513  Negative charged surface: 265.624  Volume: 356.25
  Hydrophobic surface: 446.821  Hydrophilic surface: 230.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs00337986
ASINEX-ZINC04454010