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ENAMINE-ZINC06882114

 MMsINC code: MMs01710696
Type: Neutral
Formula: C21H20ClFN2O3
SMILES:   Clc1n(nc(C)c1C(OCCOc1c(cccc1C)C)=O)-c1ccc(F)cc1
InChI:   InChI=1/C21H20ClFN2O3/c1-13-5-4-6-14(2)19(13)27-11-12-28-21(26)18-15(3)24-25(20(18)22)17-9-7-16(23)8-10-17/h4-10H,11-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.853 g/mol  logS: -5.7401  SlogP: 4.82586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718219  Sterimol/B1: 2.90204  Sterimol/B2: 3.75498  Sterimol/B3: 4.9781
  Sterimol/B4: 6.91218  Sterimol/L: 19.0598 
 
 Surface and Volume Properties
  Accessible surface: 680.814  Positive charged surface: 346.395  Negative charged surface: 334.419  Volume: 368.375
  Hydrophobic surface: 638.375  Hydrophilic surface: 42.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.