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ASINEX-ZINC02911152

 MMsINC code: MMs00280997
Type: Neutral
Formula: C26H20N2O3
SMILES:   o1c(c(-c2ccccc2)c(C#N)c1\N=C\c1cc(OC)ccc1OC)-c1ccccc1
InChI:   InChI=1/C26H20N2O3/c1-29-21-13-14-23(30-2)20(15-21)17-28-26-22(16-27)24(18-9-5-3-6-10-18)25(31-26)19-11-7-4-8-12-19/h3-15,17H,1-2H3/b28-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.457 g/mol  logS: -8.49278  SlogP: 6.25308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301083  Sterimol/B1: 3.13149  Sterimol/B2: 3.73369  Sterimol/B3: 4.30645
  Sterimol/B4: 7.8045  Sterimol/L: 18.7005 
 
 Surface and Volume Properties
  Accessible surface: 704.442  Positive charged surface: 468.801  Negative charged surface: 235.641  Volume: 403.875
  Hydrophobic surface: 605.866  Hydrophilic surface: 98.576
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.