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PUBCHEM-ZINC05688992

 MMsINC code: MMs03349342
Type: Ionized
Formula: C18H15Cl2N2+
SMILES:   Clc1ccccc1-c1c2c(nc3c1cc(Cl)cc3)CC[NH2+]C2
InChI:   InChI=1/C18H14Cl2N2/c19-11-5-6-16-13(9-11)18(12-3-1-2-4-15(12)20)14-10-21-8-7-17(14)22-16/h1-6,9,21H,7-8,10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.238 g/mol  logS: -5.92128  SlogP: 4.09447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136854  Sterimol/B1: 2.42972  Sterimol/B2: 2.79194  Sterimol/B3: 6.00741
  Sterimol/B4: 9.1568  Sterimol/L: 12.2346 
 
 Surface and Volume Properties
  Accessible surface: 534.141  Positive charged surface: 295.318  Negative charged surface: 236.386  Volume: 302
  Hydrophobic surface: 464.923  Hydrophilic surface: 69.218
 
 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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Parent related molecule:


MMs03349341
PUBCHEM-ZINC05688992