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ENAMINE-ZINC03446897

 MMsINC code: MMs01448041
Type: Neutral
Formula: C21H19ClFN3O
SMILES:   Clc1n(nc(C)c1C(=O)NC1CCCc2c1cccc2)-c1ccc(F)cc1
InChI:   InChI=1/C21H19ClFN3O/c1-13-19(20(22)26(25-13)16-11-9-15(23)10-12-16)21(27)24-18-8-4-6-14-5-2-3-7-17(14)18/h2-3,5,7,9-12,18H,4,6,8H2,1H3,(H,24,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.854 g/mol  logS: -6.0076  SlogP: 4.87609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576421  Sterimol/B1: 2.14049  Sterimol/B2: 3.26457  Sterimol/B3: 3.96087
  Sterimol/B4: 9.42108  Sterimol/L: 16.9467 
 
 Surface and Volume Properties
  Accessible surface: 604.712  Positive charged surface: 324.075  Negative charged surface: 280.638  Volume: 351.375
  Hydrophobic surface: 561.173  Hydrophilic surface: 43.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.