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CHEMBRIDGE-ZINC04138742

 MMsINC code: MMs00763025
Type: Ionized
Formula: C23H30ClN2O3+
SMILES:   Clc1cc(N2CC[NH+](CC2)CC(O)COc2ccc(cc2OC)CC=C)ccc1
InChI:   InChI=1/C23H29ClN2O3/c1-3-5-18-8-9-22(23(14-18)28-2)29-17-21(27)16-25-10-12-26(13-11-25)20-7-4-6-19(24)15-20/h3-4,6-9,14-15,21,27H,1,5,10-13,16-17H2,2H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.957 g/mol  logS: -5.23309  SlogP: 2.22187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243245  Sterimol/B1: 2.37938  Sterimol/B2: 3.22975  Sterimol/B3: 3.93624
  Sterimol/B4: 7.68836  Sterimol/L: 23.28 
 
 Surface and Volume Properties
  Accessible surface: 750.815  Positive charged surface: 521.525  Negative charged surface: 229.29  Volume: 418.25
  Hydrophobic surface: 641.469  Hydrophilic surface: 109.346
 
 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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Parent related molecule:


MMs00763024
CHEMBRIDGE-ZINC04138742