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PUBCHEM-ZINC01954125

 MMsINC code: MMs02834362
Type: Neutral
Formula: C24H24ClN3O4
SMILES:   ClC1=C(Nc2cc(ccc2)C(=O)Nc2cc(OC)ccc2)C(=O)N(C1=O)C1CCCCC1
InChI:   InChI=1/C24H24ClN3O4/c1-32-19-12-6-9-17(14-19)27-22(29)15-7-5-8-16(13-15)26-21-20(25)23(30)28(24(21)31)18-10-3-2-4-11-18/h5-9,12-14,18,26H,2-4,10-11H2,1H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.68 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.926 g/mol  logS: -6.67778  SlogP: 4.6202  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0451136  Sterimol/B1: 2.32969  Sterimol/B2: 2.8998  Sterimol/B3: 4.87682
  Sterimol/B4: 12.0312  Sterimol/L: 16.7905 
 
 Surface and Volume Properties
  Accessible surface: 724.799  Positive charged surface: 439.564  Negative charged surface: 285.235  Volume: 412.375
  Hydrophobic surface: 612.188  Hydrophilic surface: 112.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.