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IBS-ZINC04899401

 MMsINC code: MMs01906621
Type: Neutral
Formula: C20H19ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)C1NN=C(C(OCC)=O)C1c1ccc(cc1)C
InChI:   InChI=1/C20H19ClN2O3/c1-3-26-20(25)18-16(13-6-4-12(2)5-7-13)17(22-23-18)19(24)14-8-10-15(21)11-9-14/h4-11,16-17,22H,3H2,1-2H3/t16-,17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.836 g/mol  logS: -5.60956  SlogP: 3.50582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124123  Sterimol/B1: 3.70759  Sterimol/B2: 4.17329  Sterimol/B3: 4.69805
  Sterimol/B4: 6.23741  Sterimol/L: 17.6888 
 
 Surface and Volume Properties
  Accessible surface: 605.303  Positive charged surface: 356.164  Negative charged surface: 249.14  Volume: 342.875
  Hydrophobic surface: 472.031  Hydrophilic surface: 133.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.