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CHEMDIV-ZINC07003421

 MMsINC code: MMs01070106
Type: Neutral
Formula: C22H19ClN4O2
SMILES:   Clc1cc(NC(=O)c2c3c(nc(c2)C)n(nc3C)-c2ccccc2)c(OC)cc1
InChI:   InChI=1/C22H19ClN4O2/c1-13-11-17(22(28)25-18-12-15(23)9-10-19(18)29-3)20-14(2)26-27(21(20)24-13)16-7-5-4-6-8-16/h4-12H,1-3H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.873 g/mol  logS: -6.74583  SlogP: 4.95164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929283  Sterimol/B1: 1.969  Sterimol/B2: 4.34771  Sterimol/B3: 5.74697
  Sterimol/B4: 8.92047  Sterimol/L: 18.5655 
 
 Surface and Volume Properties
  Accessible surface: 673.211  Positive charged surface: 386.146  Negative charged surface: 281.66  Volume: 377.125
  Hydrophobic surface: 632.665  Hydrophilic surface: 40.546
 
 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.