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ENAMINE-ZINC03420234

 MMsINC code: MMs01431481
Type: Neutral
Formula: C19H17ClF3N3O2
SMILES:   Clc1ccc(NC(=O)C(N2CC(=O)NCC2)c2ccccc2)cc1C(F)(F)F
InChI:   InChI=1/C19H17ClF3N3O2/c20-15-7-6-13(10-14(15)19(21,22)23)25-18(28)17(12-4-2-1-3-5-12)26-9-8-24-16(27)11-26/h1-7,10,17H,8-9,11H2,(H,24,27)(H,25,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.811 g/mol  logS: -5.36501  SlogP: 3.8774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125261  Sterimol/B1: 2.48456  Sterimol/B2: 3.55774  Sterimol/B3: 4.52957
  Sterimol/B4: 9.65059  Sterimol/L: 16.0428 
 
 Surface and Volume Properties
  Accessible surface: 615.987  Positive charged surface: 305.151  Negative charged surface: 310.836  Volume: 342.375
  Hydrophobic surface: 426.584  Hydrophilic surface: 189.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.