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PUBCHEM-ZINC00239422

 MMsINC code: MMs02644199
Type: Ionized
Formula: C14H22Cl2N2+2
SMILES:   Clc1c(cccc1Cl)C[NH+](C)C1CC[NH+](CC1)C
InChI:   InChI=1/C14H20Cl2N2/c1-17-8-6-12(7-9-17)18(2)10-11-4-3-5-13(15)14(11)16/h3-5,12H,6-10H2,1-2H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.25 g/mol  logS: -3.1264  SlogP: 0.9516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075297  Sterimol/B1: 2.9096  Sterimol/B2: 3.85658  Sterimol/B3: 4.20528
  Sterimol/B4: 4.95425  Sterimol/L: 15.4137 
 
 Surface and Volume Properties
  Accessible surface: 511.612  Positive charged surface: 348.855  Negative charged surface: 162.756  Volume: 286.5
  Hydrophobic surface: 444.198  Hydrophilic surface: 67.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs02644198
PUBCHEM-ZINC00239422