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CHEMDIV-ZINC06794469

 MMsINC code: MMs01024783
Type: Neutral
Formula: C21H20ClFN2O3
SMILES:   Clc1cc(F)ccc1Cn1c2c(ccc(OC)c2)c(CNC2CC2)c1C(O)=O
InChI:   InChI=1/C21H20ClFN2O3/c1-28-15-6-7-16-17(10-24-14-4-5-14)20(21(26)27)25(19(16)9-15)11-12-2-3-13(23)8-18(12)22/h2-3,6-9,14,24H,4-5,10-11H2,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.853 g/mol  logS: -4.83154  SlogP: 4.9737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845668  Sterimol/B1: 2.25854  Sterimol/B2: 3.63845  Sterimol/B3: 3.77338
  Sterimol/B4: 11.1537  Sterimol/L: 15.8228 
 
 Surface and Volume Properties
  Accessible surface: 634.736  Positive charged surface: 375.397  Negative charged surface: 255.229  Volume: 363.5
  Hydrophobic surface: 488.013  Hydrophilic surface: 146.723
 
 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.