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IBS-ZINC02337806

 MMsINC code: MMs01836369
Type: Neutral
Formula: C22H18ClN3O3
SMILES:   Clc1ccc(NC(=O)c2cc(OC)c(OC)cc2)cc1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H18ClN3O3/c1-28-19-10-7-13(11-20(19)29-2)22(27)24-14-8-9-16(23)15(12-14)21-25-17-5-3-4-6-18(17)26-21/h3-12H,1-2H3,(H,24,27)(H,25,26)

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Potential Energy
Epot(MMFF94)=120.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.857 g/mol  logS: -7.29528  SlogP: 5.1528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260031  Sterimol/B1: 2.45917  Sterimol/B2: 4.78932  Sterimol/B3: 6.01894
  Sterimol/B4: 6.41642  Sterimol/L: 20.0708 
 
 Surface and Volume Properties
  Accessible surface: 677.232  Positive charged surface: 417.769  Negative charged surface: 259.463  Volume: 367.25
  Hydrophobic surface: 596.421  Hydrophilic surface: 80.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.