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ENAMINE-ZINC05414897

 MMsINC code: MMs01610400
Type: Neutral
Formula: C21H19ClN2O3
SMILES:   Clc1ccc(OCc2ccc(cc2)C(=O)N\N=C(/C)\c2occc2)cc1C
InChI:   InChI=1/C21H19ClN2O3/c1-14-12-18(9-10-19(14)22)27-13-16-5-7-17(8-6-16)21(25)24-23-15(2)20-4-3-11-26-20/h3-12H,13H2,1-2H3,(H,24,25)/b23-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.847 g/mol  logS: -6.30892  SlogP: 5.24082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380917  Sterimol/B1: 2.46774  Sterimol/B2: 2.50953  Sterimol/B3: 5.17834
  Sterimol/B4: 6.12266  Sterimol/L: 23.1251 
 
 Surface and Volume Properties
  Accessible surface: 682.564  Positive charged surface: 343  Negative charged surface: 339.564  Volume: 358.375
  Hydrophobic surface: 607.055  Hydrophilic surface: 75.509
 
 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.