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COMGENEX-ZINC06868853

 MMsINC code: MMs01217232
Type: Neutral
Formula: C21H26ClN2O3+
SMILES:   Clc1cc(ccc1)C(=O)NCC1[NH+](CCc2c1cc(OC)c(OC)c2)CC
InChI:   InChI=1/C21H25ClN2O3/c1-4-24-9-8-14-11-19(26-2)20(27-3)12-17(14)18(24)13-23-21(25)15-6-5-7-16(22)10-15/h5-7,10-12,18H,4,8-9,13H2,1-3H3,(H,23,25)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.903 g/mol  logS: -4.51854  SlogP: 2.38467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267198  Sterimol/B1: 2.994  Sterimol/B2: 3.94198  Sterimol/B3: 4.85538
  Sterimol/B4: 9.96431  Sterimol/L: 14.1312 
 
 Surface and Volume Properties
  Accessible surface: 632.688  Positive charged surface: 448.942  Negative charged surface: 183.746  Volume: 379.625
  Hydrophobic surface: 569.397  Hydrophilic surface: 63.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01217233
COMGENEX-ZINC06868853