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ENAMINE-ZINC05044412

 MMsINC code: MMs01578477
Type: Neutral
Formula: C19H20ClF3N3+
SMILES:   Clc1ccc(cc1)C[NH+]1CCN(\N=C\c2ccccc2C(F)(F)F)CC1
InChI:   InChI=1/C19H19ClF3N3/c20-17-7-5-15(6-8-17)14-25-9-11-26(12-10-25)24-13-16-3-1-2-4-18(16)19(21,22)23/h1-8,13H,9-12,14H2/p+1/b24-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.837 g/mol  logS: -4.83971  SlogP: 3.6713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086464  Sterimol/B1: 2.98296  Sterimol/B2: 4.39328  Sterimol/B3: 4.82547
  Sterimol/B4: 4.84777  Sterimol/L: 18.5423 
 
 Surface and Volume Properties
  Accessible surface: 605.508  Positive charged surface: 340.796  Negative charged surface: 264.711  Volume: 343.75
  Hydrophobic surface: 507.281  Hydrophilic surface: 98.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs01578478
ENAMINE-ZINC05044412