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PUBCHEM-ZINC03691232

 MMsINC code: MMs03044077
Type: Ionized
Formula: C20H28ClN4+
SMILES:   Clc1cc(-n2nc(c3CCCCNc23)C2CC[NH+](CC2)CC)ccc1
InChI:   InChI=1/C20H27ClN4/c1-2-24-12-9-15(10-13-24)19-18-8-3-4-11-22-20(18)25(23-19)17-7-5-6-16(21)14-17/h5-7,14-15,22H,2-4,8-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.925 g/mol  logS: -3.78381  SlogP: 3.05607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708719  Sterimol/B1: 2.2853  Sterimol/B2: 4.84882  Sterimol/B3: 5.82758
  Sterimol/B4: 6.90301  Sterimol/L: 17.5261 
 
 Surface and Volume Properties
  Accessible surface: 637.204  Positive charged surface: 443.02  Negative charged surface: 194.184  Volume: 364.125
  Hydrophobic surface: 569.709  Hydrophilic surface: 67.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03044076
PUBCHEM-ZINC03691232