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PUBCHEM-ZINC03706747

 MMsINC code: MMs03051907
Type: Ionized
Formula: C20H27ClN2O+2
SMILES:   Clc1ccc(cc1)C([NH+]1CCC[NH2+]CC1)c1ccc(OCC)cc1
InChI:   InChI=1/C20H25ClN2O/c1-2-24-19-10-6-17(7-11-19)20(16-4-8-18(21)9-5-16)23-14-3-12-22-13-15-23/h4-11,20,22H,2-3,12-15H2,1H3/p+2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.902 g/mol  logS: -4.20488  SlogP: 1.7756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13925  Sterimol/B1: 3.56051  Sterimol/B2: 4.76758  Sterimol/B3: 4.79335
  Sterimol/B4: 8.92017  Sterimol/L: 15.4352 
 
 Surface and Volume Properties
  Accessible surface: 619.085  Positive charged surface: 429.492  Negative charged surface: 189.593  Volume: 355.75
  Hydrophobic surface: 531.682  Hydrophilic surface: 87.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs03051906
PUBCHEM-ZINC03706747