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PUBCHEM-ZINC03724800

 MMsINC code: MMs03057585
Type: Ionized
Formula: C18H21Cl2N2+
SMILES:   Clc1cc(Cl)ccc1C([NH+]1CCNCC1)c1cc(ccc1)C
InChI:   InChI=1/C18H20Cl2N2/c1-13-3-2-4-14(11-13)18(22-9-7-21-8-10-22)16-6-5-15(19)12-17(16)20/h2-6,11-12,18,21H,7-10H2,1H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.286 g/mol  logS: -4.85812  SlogP: 2.97482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251497  Sterimol/B1: 3.72318  Sterimol/B2: 5.08098  Sterimol/B3: 5.72798
  Sterimol/B4: 8.73822  Sterimol/L: 13.0573 
 
 Surface and Volume Properties
  Accessible surface: 575.672  Positive charged surface: 337.286  Negative charged surface: 238.387  Volume: 324.125
  Hydrophobic surface: 534.662  Hydrophilic surface: 41.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03057584
PUBCHEM-ZINC03724800