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PUBCHEM-ZINC06508045

 MMsINC code: MMs03775879
Type: Neutral
Formula: C23H24ClN3O
SMILES:   Clc1ccc(NC(=O)C=2CC\C(=C\c3ccncc3)\C=2N2CCCCC2)cc1
InChI:   InChI=1/C23H24ClN3O/c24-19-5-7-20(8-6-19)26-23(28)21-9-4-18(16-17-10-12-25-13-11-17)22(21)27-14-2-1-3-15-27/h5-8,10-13,16H,1-4,9,14-15H2,(H,26,28)/b18-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.918 g/mol  logS: -4.49211  SlogP: 5.2909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655589  Sterimol/B1: 2.36767  Sterimol/B2: 4.92506  Sterimol/B3: 5.30966
  Sterimol/B4: 6.4824  Sterimol/L: 19.432 
 
 Surface and Volume Properties
  Accessible surface: 657.397  Positive charged surface: 428.922  Negative charged surface: 228.475  Volume: 381.25
  Hydrophobic surface: 610.269  Hydrophilic surface: 47.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.