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CHEMDIV-ZINC04917793

 MMsINC code: MMs00966722
Type: Neutral
Formula: C22H19ClN4O2
SMILES:   Clc1cc(ccc1)Cn1c2c(C=NN(CC(=O)NC3CC3)C2=O)c2c1cccc2
InChI:   InChI=1/C22H19ClN4O2/c23-15-5-3-4-14(10-15)12-26-19-7-2-1-6-17(19)18-11-24-27(22(29)21(18)26)13-20(28)25-16-8-9-16/h1-7,10-11,16H,8-9,12-13H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.873 g/mol  logS: -5.35063  SlogP: 3.6777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078584  Sterimol/B1: 2.49447  Sterimol/B2: 2.93837  Sterimol/B3: 5.07097
  Sterimol/B4: 9.12543  Sterimol/L: 16.792 
 
 Surface and Volume Properties
  Accessible surface: 661.768  Positive charged surface: 365.002  Negative charged surface: 290.923  Volume: 374.625
  Hydrophobic surface: 504.357  Hydrophilic surface: 157.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.