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ENAMINE-ZINC02703690

 MMsINC code: MMs01286061
Type: Neutral
Formula: C18H19Cl3N3+
SMILES:   Clc1cc(ccc1Cl)\C=N\N1CC[NH+](CC1)Cc1ccc(Cl)cc1
InChI:   InChI=1/C18H18Cl3N3/c19-16-4-1-14(2-5-16)13-23-7-9-24(10-8-23)22-12-15-3-6-17(20)18(21)11-15/h1-6,11-12H,7-10,13H2/p+1/b22-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.73 g/mol  logS: -5.25174  SlogP: 3.6478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810998  Sterimol/B1: 3.44356  Sterimol/B2: 4.01396  Sterimol/B3: 4.23069
  Sterimol/B4: 5.22549  Sterimol/L: 19.4356 
 
 Surface and Volume Properties
  Accessible surface: 643.852  Positive charged surface: 339.819  Negative charged surface: 304.033  Volume: 349
  Hydrophobic surface: 612.832  Hydrophilic surface: 31.02
 
 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


MMs01286062
ENAMINE-ZINC02703690