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PUBCHEM-ZINC00741106

 MMsINC code: MMs02735305
Type: Neutral
Formula: C22H27ClFN3O4
SMILES:   Clc1cc(NC(=O)N(C(C)C)CC(=O)N(CC2OCCC2)Cc2occc2)ccc1F
InChI:   InChI=1/C22H27ClFN3O4/c1-15(2)27(22(29)25-16-7-8-20(24)19(23)11-16)14-21(28)26(12-17-5-3-9-30-17)13-18-6-4-10-31-18/h3,5,7-9,11,15,18H,4,6,10,12-14H2,1-2H3,(H,25,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.926 g/mol  logS: -5.28696  SlogP: 4.7886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113067  Sterimol/B1: 2.13787  Sterimol/B2: 3.87642  Sterimol/B3: 6.2213
  Sterimol/B4: 9.79183  Sterimol/L: 16.6327 
 
 Surface and Volume Properties
  Accessible surface: 709.602  Positive charged surface: 402.45  Negative charged surface: 307.151  Volume: 414.875
  Hydrophobic surface: 617.768  Hydrophilic surface: 91.834
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.