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KEYORGANICS-ZINC01386379

 MMsINC code: MMs02096602
Type: Neutral
Formula: C22H21ClN4O3
SMILES:   Clc1cc(C)c(NC(=O)c2nn3c(c2)C(=O)N(CC3)Cc2ccc(OC)cc2)cc1
InChI:   InChI=1/C22H21ClN4O3/c1-14-11-16(23)5-8-18(14)24-21(28)19-12-20-22(29)26(9-10-27(20)25-19)13-15-3-6-17(30-2)7-4-15/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.888 g/mol  logS: -4.89278  SlogP: 4.29462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05418  Sterimol/B1: 3.18892  Sterimol/B2: 3.27932  Sterimol/B3: 5.22177
  Sterimol/B4: 6.68869  Sterimol/L: 21.5134 
 
 Surface and Volume Properties
  Accessible surface: 698.086  Positive charged surface: 422.023  Negative charged surface: 276.062  Volume: 387
  Hydrophobic surface: 586.382  Hydrophilic surface: 111.704
 
 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.