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PUBCHEM-ZINC04157039

 MMsINC code: MMs03094553
Type: Neutral
Formula: C22H26ClN3O2
SMILES:   ClC=1C=Cc2n(C=1)c(cn2)C(CC(=O)NCCCCC)c1ccccc1OC
InChI:   InChI=1/C22H26ClN3O2/c1-3-4-7-12-24-22(27)13-18(17-8-5-6-9-20(17)28-2)19-14-25-21-11-10-16(23)15-26(19)21/h5-6,8-11,14-15,18H,3-4,7,12-13H2,1-2H3,(H,24,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.922 g/mol  logS: -4.94125  SlogP: 4.893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122854  Sterimol/B1: 4.94182  Sterimol/B2: 4.96295  Sterimol/B3: 5.38984
  Sterimol/B4: 7.36373  Sterimol/L: 18.5931 
 
 Surface and Volume Properties
  Accessible surface: 705.491  Positive charged surface: 463.661  Negative charged surface: 241.83  Volume: 389.125
  Hydrophobic surface: 628.132  Hydrophilic surface: 77.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.