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ENAMINE-ZINC06553566

 MMsINC code: MMs01673189
Type: Ionized
Formula: C19H20ClF3N3O2+
SMILES:   Clc1ccccc1C([NH2+]C(C(=O)NCC(=O)Nc1ccc(F)c(F)c1F)C)C
InChI:   InChI=1/C19H19ClF3N3O2/c1-10(12-5-3-4-6-13(12)20)25-11(2)19(28)24-9-16(27)26-15-8-7-14(21)17(22)18(15)23/h3-8,10-11,25H,9H2,1-2H3,(H,24,28)(H,26,27)/p+1/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.835 g/mol  logS: -5.54364  SlogP: 2.6206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415936  Sterimol/B1: 2.11711  Sterimol/B2: 4.03053  Sterimol/B3: 4.31955
  Sterimol/B4: 5.96658  Sterimol/L: 21.4187 
 
 Surface and Volume Properties
  Accessible surface: 659.978  Positive charged surface: 339.013  Negative charged surface: 320.964  Volume: 361.625
  Hydrophobic surface: 532.594  Hydrophilic surface: 127.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01673188
ENAMINE-ZINC06553566