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PUBCHEM-ZINC01954052

 MMsINC code: MMs02834346
Type: Neutral
Formula: C23H22ClN3O4
SMILES:   ClC1=C(Nc2cc(ccc2)C(=O)Nc2ccccc2O)C(=O)N(C1=O)C1CCCCC1
InChI:   InChI=1/C23H22ClN3O4/c24-19-20(23(31)27(22(19)30)16-9-2-1-3-10-16)25-15-8-6-7-14(13-15)21(29)26-17-11-4-5-12-18(17)28/h4-8,11-13,16,25,28H,1-3,9-10H2,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.899 g/mol  logS: -6.26545  SlogP: 4.3172  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.057486  Sterimol/B1: 2.92207  Sterimol/B2: 3.53106  Sterimol/B3: 4.65556
  Sterimol/B4: 10.416  Sterimol/L: 16.4966 
 
 Surface and Volume Properties
  Accessible surface: 698.668  Positive charged surface: 400.207  Negative charged surface: 298.461  Volume: 396
  Hydrophobic surface: 555.315  Hydrophilic surface: 143.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.