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IBS-ZINC04820253

 MMsINC code: MMs01898787
Type: Neutral
Formula: C20H20ClN3O3
SMILES:   Clc1ccc(OCCCn2cc(c3c2cccc3)\C=N\NC(OC)=O)cc1
InChI:   InChI=1/C20H20ClN3O3/c1-26-20(25)23-22-13-15-14-24(19-6-3-2-5-18(15)19)11-4-12-27-17-9-7-16(21)8-10-17/h2-3,5-10,13-14H,4,11-12H2,1H3,(H,23,25)/b22-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.851 g/mol  logS: -4.81176  SlogP: 4.7201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390842  Sterimol/B1: 3.37825  Sterimol/B2: 4.34249  Sterimol/B3: 4.57124
  Sterimol/B4: 5.6022  Sterimol/L: 22.7253 
 
 Surface and Volume Properties
  Accessible surface: 684.43  Positive charged surface: 404.141  Negative charged surface: 274.579  Volume: 361.75
  Hydrophobic surface: 565.939  Hydrophilic surface: 118.491
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.