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IBS-ZINC02446891

 MMsINC code: MMs01867210
Type: Neutral
Formula: C23H24ClN2O2+
SMILES:   Clc1ccc(cc1)-c1n2CCCc2[n+](c1)C(C(=O)c1ccc(OCC)cc1)C
InChI:   InChI=1/C23H24ClN2O2/c1-3-28-20-12-8-18(9-13-20)23(27)16(2)26-15-21(25-14-4-5-22(25)26)17-6-10-19(24)11-7-17/h6-13,15-16H,3-5,14H2,1-2H3/q+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.91 g/mol  logS: -5.90371  SlogP: 5.24667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512649  Sterimol/B1: 2.8325  Sterimol/B2: 5.1896  Sterimol/B3: 5.30068
  Sterimol/B4: 5.90874  Sterimol/L: 21.2607 
 
 Surface and Volume Properties
  Accessible surface: 686.204  Positive charged surface: 411.431  Negative charged surface: 274.773  Volume: 386.75
  Hydrophobic surface: 590.951  Hydrophilic surface: 95.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.