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ASINEX-ZINC00861346

 MMsINC code: MMs00197391
Type: Neutral
Formula: C26H23ClN2O2
SMILES:   Clc1ccc(cc1)C1CC(=O)C2=C(Nc3c(NC2c2ccc(OC)cc2)cccc3)C1
InChI:   InChI=1/C26H23ClN2O2/c1-31-20-12-8-17(9-13-20)26-25-23(28-21-4-2-3-5-22(21)29-26)14-18(15-24(25)30)16-6-10-19(27)11-7-16/h2-13,18,26,28-29H,14-15H2,1H3/t18-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.935 g/mol  logS: -6.20813  SlogP: 6.4236  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.211306  Sterimol/B1: 2.32026  Sterimol/B2: 2.85126  Sterimol/B3: 6.52234
  Sterimol/B4: 8.42295  Sterimol/L: 16.8415 
 
 Surface and Volume Properties
  Accessible surface: 672.299  Positive charged surface: 413.092  Negative charged surface: 259.207  Volume: 404.875
  Hydrophobic surface: 591.464  Hydrophilic surface: 80.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.