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CHEMBRIDGE-ZINC04661539

 MMsINC code: MMs00775155
Type: Neutral
Formula: C22H23ClN2O2
SMILES:   Clc1cc(cc(OCC)c1OCc1ccccc1)CNCc1ccncc1
InChI:   InChI=1/C22H23ClN2O2/c1-2-26-21-13-19(15-25-14-17-8-10-24-11-9-17)12-20(23)22(21)27-16-18-6-4-3-5-7-18/h3-13,25H,2,14-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.891 g/mol  logS: -4.5653  SlogP: 5.8017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594126  Sterimol/B1: 2.42857  Sterimol/B2: 3.94261  Sterimol/B3: 4.07448
  Sterimol/B4: 9.52684  Sterimol/L: 19.3559 
 
 Surface and Volume Properties
  Accessible surface: 689.92  Positive charged surface: 446.367  Negative charged surface: 243.553  Volume: 376.625
  Hydrophobic surface: 612.004  Hydrophilic surface: 77.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00775156
CHEMBRIDGE-ZINC04661539