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IBS-ZINC05488717

 MMsINC code: MMs01953354
Type: Neutral
Formula: C18H23ClN2O3
SMILES:   Clc1ncc(cc1)COc1ccc(cc1OC)CNC(CO)(C)C
InChI:   InChI=1/C18H23ClN2O3/c1-18(2,12-22)21-10-13-4-6-15(16(8-13)23-3)24-11-14-5-7-17(19)20-9-14/h4-9,21-22H,10-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.846 g/mol  logS: -3.23333  SlogP: 3.7159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596878  Sterimol/B1: 2.42362  Sterimol/B2: 2.85252  Sterimol/B3: 4.60027
  Sterimol/B4: 7.55708  Sterimol/L: 20.1293 
 
 Surface and Volume Properties
  Accessible surface: 641.975  Positive charged surface: 423.393  Negative charged surface: 218.582  Volume: 337
  Hydrophobic surface: 507.023  Hydrophilic surface: 134.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01953355
IBS-ZINC05488717