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PUBCHEM-ZINC04670898

 MMsINC code: MMs03151130
Type: Ionized
Formula: C22H24ClN2O3+
SMILES:   Clc1ncc(cc1)COc1ccc(cc1OC)C[NH2+]CC(O)c1ccccc1
InChI:   InChI=1/C22H23ClN2O3/c1-27-21-11-16(12-24-14-19(26)18-5-3-2-4-6-18)7-9-20(21)28-15-17-8-10-22(23)25-13-17/h2-11,13,19,24,26H,12,14-15H2,1H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.898 g/mol  logS: -4.32242  SlogP: 3.7479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333824  Sterimol/B1: 2.07036  Sterimol/B2: 2.88824  Sterimol/B3: 4.31141
  Sterimol/B4: 7.208  Sterimol/L: 23.5038 
 
 Surface and Volume Properties
  Accessible surface: 710.363  Positive charged surface: 452.644  Negative charged surface: 257.719  Volume: 389.625
  Hydrophobic surface: 612.601  Hydrophilic surface: 97.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs03151129
PUBCHEM-ZINC04670898