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IBS-ZINC02365713

 MMsINC code: MMs01844568
Type: Neutral
Formula: C22H20ClN3O2
SMILES:   Clc1nc2c(cc1C1N(NC(=C1)c1ccccc1)C(=O)C)cc(OCC)cc2
InChI:   InChI=1/C22H20ClN3O2/c1-3-28-17-9-10-19-16(11-17)12-18(22(23)24-19)21-13-20(25-26(21)14(2)27)15-7-5-4-6-8-15/h4-13,21,25H,3H2,1-2H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=110.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.874 g/mol  logS: -5.62946  SlogP: 4.8313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1689  Sterimol/B1: 2.29089  Sterimol/B2: 4.44254  Sterimol/B3: 6.98522
  Sterimol/B4: 8.69869  Sterimol/L: 17.8965 
 
 Surface and Volume Properties
  Accessible surface: 661.512  Positive charged surface: 360.118  Negative charged surface: 295.986  Volume: 365.625
  Hydrophobic surface: 553.958  Hydrophilic surface: 107.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.