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CHEMDIV-ZINC03139128

 MMsINC code: MMs00909994
Type: Neutral
Formula: C24H17Cl3N2O
SMILES:   Clc1cc(Cl)ccc1C(=O)N1CCc2c([nH]c3c2cccc3)C1c1ccc(Cl)cc1
InChI:   InChI=1/C24H17Cl3N2O/c25-15-7-5-14(6-8-15)23-22-18(17-3-1-2-4-21(17)28-22)11-12-29(23)24(30)19-10-9-16(26)13-20(19)27/h1-10,13,23,28H,11-12H2/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.772 g/mol  logS: -7.79038  SlogP: 7.01147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286075  Sterimol/B1: 4.6204  Sterimol/B2: 5.22683  Sterimol/B3: 5.36335
  Sterimol/B4: 8.82539  Sterimol/L: 15.8738 
 
 Surface and Volume Properties
  Accessible surface: 652.5  Positive charged surface: 268.328  Negative charged surface: 379.605  Volume: 395.25
  Hydrophobic surface: 612.382  Hydrophilic surface: 40.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.