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PUBCHEM-ZINC05434540

 MMsINC code: MMs03269037
Type: Ionized
Formula: C25H36ClN2O2+
SMILES:   Clc1ccc(cc1)C(O)CC[NH+]1CCN(CC1)C(OC(C)(C)C)Cc1ccccc1
InChI:   InChI=1/C25H35ClN2O2/c1-25(2,3)30-24(19-20-7-5-4-6-8-20)28-17-15-27(16-18-28)14-13-23(29)21-9-11-22(26)12-10-21/h4-12,23-24,29H,13-19H2,1-3H3/p+1/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.028 g/mol  logS: -4.84656  SlogP: 3.44337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678295  Sterimol/B1: 2.76358  Sterimol/B2: 2.91336  Sterimol/B3: 5.56482
  Sterimol/B4: 7.80887  Sterimol/L: 21.126 
 
 Surface and Volume Properties
  Accessible surface: 759.196  Positive charged surface: 492.877  Negative charged surface: 266.319  Volume: 448.875
  Hydrophobic surface: 656.523  Hydrophilic surface: 102.673
 
 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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Parent related molecule:


MMs03269036
PUBCHEM-ZINC05434540