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CHEMDIV-ZINC06803832

 MMsINC code: MMs01030987
Type: Neutral
Formula: C21H22ClFN2O3
SMILES:   Clc1cc(F)ccc1Cn1c2c(cccc2)c(CNCCCOC)c1C(O)=O
InChI:   InChI=1/C21H22ClFN2O3/c1-28-10-4-9-24-12-17-16-5-2-3-6-19(16)25(20(17)21(26)27)13-14-7-8-15(23)11-18(14)22/h2-3,5-8,11,24H,4,9-10,12-13H2,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.869 g/mol  logS: -4.57319  SlogP: 4.8392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504412  Sterimol/B1: 3.42444  Sterimol/B2: 3.88237  Sterimol/B3: 4.59042
  Sterimol/B4: 6.83047  Sterimol/L: 19.4351 
 
 Surface and Volume Properties
  Accessible surface: 658.259  Positive charged surface: 407.16  Negative charged surface: 246.099  Volume: 371
  Hydrophobic surface: 553.604  Hydrophilic surface: 104.655
 
 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.