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IFLAB-ZINC04941112

 MMsINC code: MMs02068357
Type: Neutral
Formula: C22H19ClN4O2
SMILES:   Clc1c2c(ncc1C(=O)NCc1ccc(OC)cc1)n(nc2C)-c1ccccc1
InChI:   InChI=1/C22H19ClN4O2/c1-14-19-20(23)18(22(28)25-12-15-8-10-17(29-2)11-9-15)13-24-21(19)27(26-14)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=118.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.873 g/mol  logS: -6.37648  SlogP: 4.58732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372522  Sterimol/B1: 2.54799  Sterimol/B2: 3.19043  Sterimol/B3: 4.17788
  Sterimol/B4: 10.0406  Sterimol/L: 18.7058 
 
 Surface and Volume Properties
  Accessible surface: 681.274  Positive charged surface: 414.9  Negative charged surface: 260.972  Volume: 377.375
  Hydrophobic surface: 617.114  Hydrophilic surface: 64.16
 
 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.