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CHEMDIV-ZINC06803830

 MMsINC code: MMs01030985
Type: Neutral
Formula: C22H24ClFN2O3
SMILES:   Clc1cc(F)ccc1Cn1c2c(cccc2)c(CNCCCOCC)c1C(O)=O
InChI:   InChI=1/C22H24ClFN2O3/c1-2-29-11-5-10-25-13-18-17-6-3-4-7-20(17)26(21(18)22(27)28)14-15-8-9-16(24)12-19(15)23/h3-4,6-9,12,25H,2,5,10-11,13-14H2,1H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.896 g/mol  logS: -4.9004  SlogP: 5.2293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459336  Sterimol/B1: 2.84629  Sterimol/B2: 4.41091  Sterimol/B3: 4.84233
  Sterimol/B4: 6.59637  Sterimol/L: 20.7914 
 
 Surface and Volume Properties
  Accessible surface: 697.284  Positive charged surface: 425.436  Negative charged surface: 266.935  Volume: 388.625
  Hydrophobic surface: 571.032  Hydrophilic surface: 126.252
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.