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CHEMBRIDGE-ZINC04554763

 MMsINC code: MMs00771577
Type: Neutral
Formula: C20H23ClN2O2
SMILES:   Clc1ccccc1OCC(=O)Nc1ccc(cc1)CN1CCCCC1
InChI:   InChI=1/C20H23ClN2O2/c21-18-6-2-3-7-19(18)25-15-20(24)22-17-10-8-16(9-11-17)14-23-12-4-1-5-13-23/h2-3,6-11H,1,4-5,12-15H2,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.869 g/mol  logS: -4.79158  SlogP: 4.6098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396524  Sterimol/B1: 2.74585  Sterimol/B2: 3.92831  Sterimol/B3: 4.91352
  Sterimol/B4: 5.1229  Sterimol/L: 20.8888 
 
 Surface and Volume Properties
  Accessible surface: 645.01  Positive charged surface: 411.685  Negative charged surface: 233.324  Volume: 348.375
  Hydrophobic surface: 590.406  Hydrophilic surface: 54.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00771578
CHEMBRIDGE-ZINC04554763