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CHEMDIV-ZINC06768148

 MMsINC code: MMs01017648
Type: Neutral
Formula: C17H16ClN3O2
SMILES:   Clc1cc2n(ncc2cc1)CC(=O)NCc1cc(OC)ccc1
InChI:   InChI=1/C17H16ClN3O2/c1-23-15-4-2-3-12(7-15)9-19-17(22)11-21-16-8-14(18)6-5-13(16)10-20-21/h2-8,10H,9,11H2,1H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.787 g/mol  logS: -4.28675  SlogP: 3.5475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028417  Sterimol/B1: 2.70822  Sterimol/B2: 3.65474  Sterimol/B3: 3.74603
  Sterimol/B4: 6.57655  Sterimol/L: 18.1156 
 
 Surface and Volume Properties
  Accessible surface: 594.002  Positive charged surface: 357.527  Negative charged surface: 231.085  Volume: 305
  Hydrophobic surface: 518.542  Hydrophilic surface: 75.46
 
 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.