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ASINEX-ZINC05001879

 MMsINC code: MMs00431163
Type: Neutral
Formula: C23H20ClN5O
SMILES:   Clc1ccc(cc1)-c1nc([nH]n1)C(NC(=O)N(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C23H20ClN5O/c1-16(21-26-22(28-27-21)17-12-14-18(24)15-13-17)25-23(30)29(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-16H,1H3,(H,25,30)(H,26,27,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.9 g/mol  logS: -7.09144  SlogP: 5.8295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0826128  Sterimol/B1: 2.36797  Sterimol/B2: 2.44104  Sterimol/B3: 5.93679
  Sterimol/B4: 9.09178  Sterimol/L: 18.9526 
 
 Surface and Volume Properties
  Accessible surface: 675.965  Positive charged surface: 359.326  Negative charged surface: 316.639  Volume: 392.25
  Hydrophobic surface: 570.862  Hydrophilic surface: 105.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.