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PUBCHEM-ZINC02541931

 MMsINC code: MMs02896620
Type: Neutral
Formula: C18H15ClN2O3
SMILES:   Clc1ccc(-n2nc(-c3cc4OCCOc4cc3)c(c2)CO)cc1
InChI:   InChI=1/C18H15ClN2O3/c19-14-2-4-15(5-3-14)21-10-13(11-22)18(20-21)12-1-6-16-17(9-12)24-8-7-23-16/h1-6,9-10,22H,7-8,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.782 g/mol  logS: -4.68888  SlogP: 3.7226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020144  Sterimol/B1: 2.76277  Sterimol/B2: 3.0573  Sterimol/B3: 3.23871
  Sterimol/B4: 8.23482  Sterimol/L: 18.0313 
 
 Surface and Volume Properties
  Accessible surface: 574.296  Positive charged surface: 326.784  Negative charged surface: 247.512  Volume: 307
  Hydrophobic surface: 469.278  Hydrophilic surface: 105.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.