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PUBCHEM-ZINC03726002

 MMsINC code: MMs03058213
Type: Ionized
Formula: C21H28ClN2O3+
SMILES:   Clc1cc(C([NH+]2CCNCC2)c2cc(OC)c(OCC)cc2)c(OC)cc1
InChI:   InChI=1/C21H27ClN2O3/c1-4-27-19-7-5-15(13-20(19)26-3)21(24-11-9-23-10-12-24)17-14-16(22)6-8-18(17)25-2/h5-8,13-14,21,23H,4,9-12H2,1-3H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.919 g/mol  logS: -4.12826  SlogP: 2.4289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279874  Sterimol/B1: 5.30553  Sterimol/B2: 5.82557  Sterimol/B3: 6.00404
  Sterimol/B4: 6.70435  Sterimol/L: 15.4097 
 
 Surface and Volume Properties
  Accessible surface: 674.555  Positive charged surface: 511.13  Negative charged surface: 163.425  Volume: 387.75
  Hydrophobic surface: 601.295  Hydrophilic surface: 73.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs03058212
PUBCHEM-ZINC03726002