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CHEMDIV-ZINC04924402

 MMsINC code: MMs00968575
Type: Neutral
Formula: C20H19ClN2O
SMILES:   Clc1cc2nc3c(CCCC3)c(Nc3ccccc3OC)c2cc1
InChI:   InChI=1/C20H19ClN2O/c1-24-19-9-5-4-8-17(19)23-20-14-6-2-3-7-16(14)22-18-12-13(21)10-11-15(18)20/h4-5,8-12H,2-3,6-7H2,1H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.838 g/mol  logS: -5.46722  SlogP: 5.51914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185692  Sterimol/B1: 2.55358  Sterimol/B2: 5.28242  Sterimol/B3: 6.66702
  Sterimol/B4: 8.19285  Sterimol/L: 12.8413 
 
 Surface and Volume Properties
  Accessible surface: 573.535  Positive charged surface: 360.197  Negative charged surface: 210.212  Volume: 323.75
  Hydrophobic surface: 540.442  Hydrophilic surface: 33.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.