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NCID-ZINC01652115

 MMsINC code: MMs02291387
Type: Ionized
Formula: C21H23Cl3N3O+
SMILES:   Clc1cc2nccc(Nc3cc(C[NH+](CCCl)CCCl)c(OC)cc3)c2cc1
InChI:   InChI=1/C21H22Cl3N3O/c1-28-21-5-3-17(12-15(21)14-27(10-7-22)11-8-23)26-19-6-9-25-20-13-16(24)2-4-18(19)20/h2-6,9,12-13H,7-8,10-11,14H2,1H3,(H,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.794 g/mol  logS: -5.75603  SlogP: 4.7693  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0766978  Sterimol/B1: 2.35985  Sterimol/B2: 3.48557  Sterimol/B3: 5.84239
  Sterimol/B4: 8.02109  Sterimol/L: 19.9282 
 
 Surface and Volume Properties
  Accessible surface: 710.861  Positive charged surface: 378.498  Negative charged surface: 326.393  Volume: 403.875
  Hydrophobic surface: 524.999  Hydrophilic surface: 185.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs02291386
NCID-ZINC01652115