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IBS-ZINC05499224

 MMsINC code: MMs01953775
Type: Ionized
Formula: C25H37ClNO+
SMILES:   Clc1ccc(cc1)C([NH2+]CCC(CCC(C)C)c1ccc(OC(C)C)cc1)C
InChI:   InChI=1/C25H36ClNO/c1-18(2)6-7-23(22-10-14-25(15-11-22)28-19(3)4)16-17-27-20(5)21-8-12-24(26)13-9-21/h8-15,18-20,23,27H,6-7,16-17H2,1-5H3/p+1/t20-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.03 g/mol  logS: -7.47453  SlogP: 6.4572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696432  Sterimol/B1: 2.58032  Sterimol/B2: 3.8137  Sterimol/B3: 4.44639
  Sterimol/B4: 11.3143  Sterimol/L: 20.2221 
 
 Surface and Volume Properties
  Accessible surface: 788.743  Positive charged surface: 515.703  Negative charged surface: 273.04  Volume: 443.75
  Hydrophobic surface: 672.9  Hydrophilic surface: 115.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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MMs01953774
IBS-ZINC05499224