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PUBCHEM-ZINC03736482

 MMsINC code: MMs03063972
Type: Ionized
Formula: C20H22ClN2O2+
SMILES:   Clc1cc(C2[NH2+]CCc3c2[nH]c2c3cc(OCC)cc2)c(OC)cc1
InChI:   InChI=1/C20H21ClN2O2/c1-3-25-13-5-6-17-15(11-13)14-8-9-22-19(20(14)23-17)16-10-12(21)4-7-18(16)24-2/h4-7,10-11,19,22-23H,3,8-9H2,1-2H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.861 g/mol  logS: -4.65784  SlogP: 3.53297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727317  Sterimol/B1: 4.18689  Sterimol/B2: 4.9346  Sterimol/B3: 5.26146
  Sterimol/B4: 5.45306  Sterimol/L: 18.1628 
 
 Surface and Volume Properties
  Accessible surface: 634.683  Positive charged surface: 432.783  Negative charged surface: 196.774  Volume: 344.875
  Hydrophobic surface: 549.462  Hydrophilic surface: 85.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03063971
PUBCHEM-ZINC03736482