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IFLAB-ZINC05152934

 MMsINC code: MMs02074313
Type: Ionized
Formula: C22H22ClN2O2+
SMILES:   Clc1cc(ccc1)C(=O)NCC([NH+]1CCc2c(C1)cccc2)c1occc1
InChI:   InChI=1/C22H21ClN2O2/c23-19-8-3-7-17(13-19)22(26)24-14-20(21-9-4-12-27-21)25-11-10-16-5-1-2-6-18(16)15-25/h1-9,12-13,20H,10-11,14-15H2,(H,24,26)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.883 g/mol  logS: -5.61004  SlogP: 3.40717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145906  Sterimol/B1: 2.48908  Sterimol/B2: 3.96839  Sterimol/B3: 4.29607
  Sterimol/B4: 10.5457  Sterimol/L: 14.6528 
 
 Surface and Volume Properties
  Accessible surface: 643.596  Positive charged surface: 358.56  Negative charged surface: 285.035  Volume: 368.375
  Hydrophobic surface: 610.662  Hydrophilic surface: 32.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02074312
IFLAB-ZINC05152934