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MAYBRIDGE-ZINC04362445

 MMsINC code: MMs02170835
Type: Neutral
Formula: C18H17ClF3N3O
SMILES:   Clc1ccc(NC(=O)C2CCN(CC2)c2ncc(cc2)C(F)(F)F)cc1
InChI:   InChI=1/C18H17ClF3N3O/c19-14-2-4-15(5-3-14)24-17(26)12-7-9-25(10-8-12)16-6-1-13(11-23-16)18(20,21)22/h1-6,11-12H,7-10H2,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.801 g/mol  logS: -4.46154  SlogP: 4.9204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424334  Sterimol/B1: 2.80289  Sterimol/B2: 3.73098  Sterimol/B3: 3.75925
  Sterimol/B4: 4.5133  Sterimol/L: 20.4648 
 
 Surface and Volume Properties
  Accessible surface: 608.36  Positive charged surface: 310.415  Negative charged surface: 297.944  Volume: 321.5
  Hydrophobic surface: 450.146  Hydrophilic surface: 158.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.