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PUBCHEM-ZINC02844270

 MMsINC code: MMs02936152
Type: Neutral
Formula: C25H22Cl3N3O3
SMILES:   Clc1cc(Cl)ccc1OCC(=O)Nc1ccccc1N1CCN(CC1)C(=O)c1ccc(Cl)cc1
InChI:   InChI=1/C25H22Cl3N3O3/c26-18-7-5-17(6-8-18)25(33)31-13-11-30(12-14-31)22-4-2-1-3-21(22)29-24(32)16-34-23-10-9-19(27)15-20(23)28/h1-10,15H,11-14,16H2,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.828 g/mol  logS: -7.54529  SlogP: 5.6267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751209  Sterimol/B1: 2.38879  Sterimol/B2: 4.15565  Sterimol/B3: 5.49755
  Sterimol/B4: 10.8486  Sterimol/L: 20.7405 
 
 Surface and Volume Properties
  Accessible surface: 794.7  Positive charged surface: 382.647  Negative charged surface: 412.053  Volume: 448.5
  Hydrophobic surface: 715.525  Hydrophilic surface: 79.175
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.