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ASINEX-ZINC04832497

 MMsINC code: MMs00375555
Type: Neutral
Formula: C24H21ClN2O3
SMILES:   Clc1cc2nc(oc2cc1)-c1cc(NC(=O)c2cc(OCCCC)ccc2)ccc1
InChI:   InChI=1/C24H21ClN2O3/c1-2-3-12-29-20-9-5-6-16(14-20)23(28)26-19-8-4-7-17(13-19)24-27-21-15-18(25)10-11-22(21)30-24/h4-11,13-15H,2-3,12H2,1H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.896 g/mol  logS: -8.49941  SlogP: 6.5794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131754  Sterimol/B1: 2.56487  Sterimol/B2: 3.61239  Sterimol/B3: 3.97978
  Sterimol/B4: 8.9149  Sterimol/L: 22.449 
 
 Surface and Volume Properties
  Accessible surface: 740.08  Positive charged surface: 415.297  Negative charged surface: 324.783  Volume: 395
  Hydrophobic surface: 634.725  Hydrophilic surface: 105.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.