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CHEMDIV-ZINC03670251

 MMsINC code: MMs00916467
Type: Neutral
Formula: C22H18ClN3O3
SMILES:   Clc1ccc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NCc2ccccc2)cc1
InChI:   InChI=1/C22H18ClN3O3/c23-16-10-12-17(13-11-16)26-21(28)25-19-9-5-4-8-18(19)22(26,29)20(27)24-14-15-6-2-1-3-7-15/h1-13,29H,14H2,(H,24,27)(H,25,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.857 g/mol  logS: -5.79664  SlogP: 4.4315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207642  Sterimol/B1: 3.66146  Sterimol/B2: 3.8451  Sterimol/B3: 5.04322
  Sterimol/B4: 9.35073  Sterimol/L: 14.7302 
 
 Surface and Volume Properties
  Accessible surface: 629.983  Positive charged surface: 309.167  Negative charged surface: 320.815  Volume: 366.875
  Hydrophobic surface: 516.407  Hydrophilic surface: 113.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.