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PUBCHEM-ZINC04670898

 MMsINC code: MMs03151129
Type: Neutral
Formula: C22H23ClN2O3
SMILES:   Clc1ncc(cc1)COc1ccc(cc1OC)CNCC(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/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.89 g/mol  logS: -4.34681  SlogP: 4.7741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340362  Sterimol/B1: 2.35384  Sterimol/B2: 3.44816  Sterimol/B3: 3.93167
  Sterimol/B4: 7.46766  Sterimol/L: 23.6401 
 
 Surface and Volume Properties
  Accessible surface: 724.656  Positive charged surface: 440.819  Negative charged surface: 283.837  Volume: 379.5
  Hydrophobic surface: 625.784  Hydrophilic surface: 98.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03151130
PUBCHEM-ZINC04670898