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IBS-ZINC05024311

 MMsINC code: MMs01912209
Type: Tautomer
Formula: C19H20Cl3N3
SMILES:   Clc1ccccc1CN1CCN(\N=C(\C)/c2cc(Cl)c(Cl)cc2)CC1
InChI:   InChI=1/C19H20Cl3N3/c1-14(15-6-7-18(21)19(22)12-15)23-25-10-8-24(9-11-25)13-16-4-2-3-5-17(16)20/h2-7,12H,8-11,13H2,1H3/b23-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.749 g/mol  logS: -5.58229  SlogP: 5.455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682599  Sterimol/B1: 2.6748  Sterimol/B2: 3.06713  Sterimol/B3: 4.68204
  Sterimol/B4: 7.38489  Sterimol/L: 19.3151 
 
 Surface and Volume Properties
  Accessible surface: 637.576  Positive charged surface: 330.582  Negative charged surface: 306.995  Volume: 360.875
  Hydrophobic surface: 622.418  Hydrophilic surface: 15.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01912208
IBS-ZINC05024311