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ASINEX-ZINC04839088

 MMsINC code: MMs00376934
Type: Neutral
Formula: C20H15Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1-c1nc(N)c(C#N)c(c1)-c1cc(OCC)c(O)cc1
InChI:   InChI=1/C20H15Cl2N3O2/c1-2-27-19-7-11(3-6-18(19)26)14-9-17(25-20(24)15(14)10-23)13-5-4-12(21)8-16(13)22/h3-9,26H,2H2,1H3,(H2,24,25)

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Potential Energy
Epot(MMFF94)=91.2564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.265 g/mol  logS: -6.81559  SlogP: 5.28058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964048  Sterimol/B1: 2.30935  Sterimol/B2: 4.31805  Sterimol/B3: 5.68702
  Sterimol/B4: 6.46448  Sterimol/L: 17.9656 
 
 Surface and Volume Properties
  Accessible surface: 639.188  Positive charged surface: 320.654  Negative charged surface: 311.189  Volume: 352
  Hydrophobic surface: 438.565  Hydrophilic surface: 200.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.