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PUBCHEM-ZINC06161388

 MMsINC code: MMs03572694
Type: Ionized
Formula: C19H18Cl2N3+
SMILES:   Clc1cc(Cl)ccc1-c1[nH]ncc1C[NH+]1CCc2c(C1)cccc2
InChI:   InChI=1/C19H17Cl2N3/c20-16-5-6-17(18(21)9-16)19-15(10-22-23-19)12-24-8-7-13-3-1-2-4-14(13)11-24/h1-6,9-10H,7-8,11-12H2,(H,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.28 g/mol  logS: -5.48351  SlogP: 4.05747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256088  Sterimol/B1: 3.11008  Sterimol/B2: 5.18686  Sterimol/B3: 5.69327
  Sterimol/B4: 6.77612  Sterimol/L: 13.485 
 
 Surface and Volume Properties
  Accessible surface: 580.328  Positive charged surface: 312.953  Negative charged surface: 267.375  Volume: 332.625
  Hydrophobic surface: 511.82  Hydrophilic surface: 68.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs03572693
PUBCHEM-ZINC06161388