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CHEMDIV-ZINC03006029

 MMsINC code: MMs00900815
Type: Neutral
Formula: C20H18ClN3O3
SMILES:   Clc1ccc(cc1)C1=NN(CC(=O)NCc2cc(OC)ccc2)C(=O)C=C1
InChI:   InChI=1/C20H18ClN3O3/c1-27-17-4-2-3-14(11-17)12-22-19(25)13-24-20(26)10-9-18(23-24)15-5-7-16(21)8-6-15/h2-11H,12-13H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=106.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.835 g/mol  logS: -5.34286  SlogP: 3.0339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230985  Sterimol/B1: 2.78319  Sterimol/B2: 3.70481  Sterimol/B3: 3.83685
  Sterimol/B4: 7.91535  Sterimol/L: 19.0837 
 
 Surface and Volume Properties
  Accessible surface: 666.041  Positive charged surface: 366.53  Negative charged surface: 299.511  Volume: 352.625
  Hydrophobic surface: 555.675  Hydrophilic surface: 110.366
 
 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.