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COMGENEX-ZINC06802282

 MMsINC code: MMs01211719
Type: Neutral
Formula: C22H26ClN2O3+
SMILES:   Clc1cc(ccc1)C(=O)NCC1[NH+](CCc2c1cc(OC)c(OC)c2)CC=C
InChI:   InChI=1/C22H25ClN2O3/c1-4-9-25-10-8-15-12-20(27-2)21(28-3)13-18(15)19(25)14-24-22(26)16-6-5-7-17(23)11-16/h4-7,11-13,19H,1,8-10,14H2,2-3H3,(H,24,26)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.914 g/mol  logS: -4.68756  SlogP: 2.55077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242677  Sterimol/B1: 2.15944  Sterimol/B2: 4.45519  Sterimol/B3: 6.63424
  Sterimol/B4: 8.50094  Sterimol/L: 15.0925 
 
 Surface and Volume Properties
  Accessible surface: 659.514  Positive charged surface: 453.815  Negative charged surface: 205.7  Volume: 391.375
  Hydrophobic surface: 578.703  Hydrophilic surface: 80.811
 
 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


MMs01211720
COMGENEX-ZINC06802282