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CHEMDIV-ZINC06768210

 MMsINC code: MMs01017692
Type: Neutral
Formula: C19H20ClN3O3
SMILES:   Clc1cc2n(ncc2cc1)CC(=O)NCCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C19H20ClN3O3/c1-25-17-6-3-13(9-18(17)26-2)7-8-21-19(24)12-23-16-10-15(20)5-4-14(16)11-22-23/h3-6,9-11H,7-8,12H2,1-2H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.84 g/mol  logS: -4.3986  SlogP: 3.33217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063301  Sterimol/B1: 2.15509  Sterimol/B2: 3.2734  Sterimol/B3: 5.40477
  Sterimol/B4: 6.86557  Sterimol/L: 18.7274 
 
 Surface and Volume Properties
  Accessible surface: 660.929  Positive charged surface: 437.764  Negative charged surface: 218.035  Volume: 347.125
  Hydrophobic surface: 581.98  Hydrophilic surface: 78.949
 
 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.