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PUBCHEM-ZINC05450684

 MMsINC code: MMs03273206
Type: Neutral
Formula: C20H18Cl2N2O
SMILES:   Clc1cccc(Cl)c1-n1c2c(cccc2)c(C2=NCCCCC2)c1O
InChI:   InChI=1/C20H18Cl2N2O/c21-14-8-6-9-15(22)19(14)24-17-11-4-3-7-13(17)18(20(24)25)16-10-2-1-5-12-23-16/h3-4,6-9,11,25H,1-2,5,10,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.283 g/mol  logS: -5.84629  SlogP: 6.006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109212  Sterimol/B1: 2.4763  Sterimol/B2: 4.68453  Sterimol/B3: 4.81344
  Sterimol/B4: 7.74025  Sterimol/L: 15.3668 
 
 Surface and Volume Properties
  Accessible surface: 583.4  Positive charged surface: 305.529  Negative charged surface: 273.969  Volume: 338.875
  Hydrophobic surface: 540.998  Hydrophilic surface: 42.402
 
 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.