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PUBCHEM-ZINC04873486

MMsINC code: MMs03180405

Type: Neutral
Formula: C22H22ClN3O
SMILES:   Clc1ccccc1-n1nc(cc1C(=O)NC1CCCCC1)-c1ccccc1
InChI:   InChI=1/C22H22ClN3O/c23-18-13-7-8-14-20(18)26-21(22(27)24-17-11-5-2-6-12-17)15-19(25-26)16-9-3-1-4-10-16/h1,3-4,7-10,13-15,17H,2,5-6,11-12H2,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.0026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.891 g/mol  logS: -6.43845  SlogP: 5.2552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522904  Sterimol/B1: 3.44601  Sterimol/B2: 3.57657  Sterimol/B3: 4.04068
  Sterimol/B4: 6.94612  Sterimol/L: 18.0415 
 
 Surface and Volume Properties
  Accessible surface: 629.255  Positive charged surface: 353.214  Negative charged surface: 276.042  Volume: 364.875
  Hydrophobic surface: 580.56  Hydrophilic surface: 48.695
 
 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.