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IBS-ZINC05342742

 MMsINC code: MMs01940334
Type: Neutral
Formula: C20H20ClN3O4
SMILES:   Clc1cc(-c2n[nH]c(c2)C(=O)NCCc2cc(OC)c(OC)cc2)c(O)cc1
InChI:   InChI=1/C20H20ClN3O4/c1-27-18-6-3-12(9-19(18)28-2)7-8-22-20(26)16-11-15(23-24-16)14-10-13(21)4-5-17(14)25/h3-6,9-11,25H,7-8H2,1-2H3,(H,22,26)(H,23,24)

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Potential Energy
Epot(MMFF94)=91.0211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.85 g/mol  logS: -4.81762  SlogP: 3.42537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466508  Sterimol/B1: 2.16177  Sterimol/B2: 4.62772  Sterimol/B3: 4.78936
  Sterimol/B4: 7.29844  Sterimol/L: 22.0443 
 
 Surface and Volume Properties
  Accessible surface: 690.241  Positive charged surface: 434.639  Negative charged surface: 255.602  Volume: 362.5
  Hydrophobic surface: 527.338  Hydrophilic surface: 162.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.