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COMGENEX-ZINC06754269

 MMsINC code: MMs01200016
Type: Neutral
Formula: C24H32ClN2O3+
SMILES:   Clc1cc(ccc1)C(=O)NC(C(C)C)C1[NH+](CCc2c1cc(OC)c(OC)c2)CC
InChI:   InChI=1/C24H31ClN2O3/c1-6-27-11-10-16-13-20(29-4)21(30-5)14-19(16)23(27)22(15(2)3)26-24(28)17-8-7-9-18(25)12-17/h7-9,12-15,22-23H,6,10-11H2,1-5H3,(H,26,28)/p+1/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.984 g/mol  logS: -5.24929  SlogP: 3.40927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23847  Sterimol/B1: 2.1267  Sterimol/B2: 2.4634  Sterimol/B3: 7.76452
  Sterimol/B4: 10.078  Sterimol/L: 16.7365 
 
 Surface and Volume Properties
  Accessible surface: 672.078  Positive charged surface: 456.159  Negative charged surface: 215.919  Volume: 432.375
  Hydrophobic surface: 582.788  Hydrophilic surface: 89.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs01200017
COMGENEX-ZINC06754269