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IBS-ZINC05343121

 MMsINC code: MMs01940470
Type: Neutral
Formula: C20H17ClFN3O3
SMILES:   Clc1cc(-c2n[nH]c3c2C(N(CCO)C3=O)c2ccc(F)cc2)c(O)cc1C
InChI:   InChI=1/C20H17ClFN3O3/c1-10-8-15(27)13(9-14(10)21)17-16-18(24-23-17)20(28)25(6-7-26)19(16)11-2-4-12(22)5-3-11/h2-5,8-9,19,26-27H,6-7H2,1H3,(H,23,24)/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.825 g/mol  logS: -4.92471  SlogP: 3.51622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12954  Sterimol/B1: 3.216  Sterimol/B2: 4.41387  Sterimol/B3: 5.07626
  Sterimol/B4: 7.00003  Sterimol/L: 14.853 
 
 Surface and Volume Properties
  Accessible surface: 571.71  Positive charged surface: 342.421  Negative charged surface: 229.288  Volume: 347
  Hydrophobic surface: 408.981  Hydrophilic surface: 162.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.