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ENAMINE-ZINC06553566

MMsINC code: MMs01673188

Type: Neutral
Formula: C19H19ClF3N3O2
SMILES:   Clc1ccccc1C(NC(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)/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=103.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.827 g/mol  logS: -5.56803  SlogP: 3.6468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392418  Sterimol/B1: 1.969  Sterimol/B2: 4.24267  Sterimol/B3: 4.31122
  Sterimol/B4: 5.78235  Sterimol/L: 20.9261 
 
 Surface and Volume Properties
  Accessible surface: 662.009  Positive charged surface: 328.379  Negative charged surface: 333.63  Volume: 355
  Hydrophobic surface: 534.715  Hydrophilic surface: 127.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01673189
ENAMINE-ZINC06553566