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PHARMEK-ZINC01757828

 MMsINC code: MMs02621700
Type: Ionized
Formula: C26H30ClN2O4+
SMILES:   Clc1ccc(cc1)C(=O)C1C(N(CC[NH+]2CCOCC2)C(=O)C1=O)c1ccc(cc1)C(
C)C
InChI:   InChI=1/C26H29ClN2O4/c1-17(2)18-3-5-19(6-4-18)23-22(24(30)20-7-9-21(27)10-8-20)25(31)26(32)29(23)12-11-28-13-15-33-16-14-28/h3-10,17,22-23H,11-16H2,1-2H3/p+1/t22-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.989 g/mol  logS: -6.16457  SlogP: 2.4255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105043  Sterimol/B1: 2.50474  Sterimol/B2: 4.17386  Sterimol/B3: 4.25594
  Sterimol/B4: 10.8537  Sterimol/L: 19.64 
 
 Surface and Volume Properties
  Accessible surface: 761.529  Positive charged surface: 470.012  Negative charged surface: 291.517  Volume: 453
  Hydrophobic surface: 595.199  Hydrophilic surface: 166.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs02621695
PHARMEK-ZINC01757828