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CHEMDIV-ZINC00949019

 MMsINC code: MMs00859914
Type: Neutral
Formula: C20H19ClN2O3
SMILES:   Clc1ccc(Nc2c3cc(OCC)ccc3ncc2C(OCC)=O)cc1
InChI:   InChI=1/C20H19ClN2O3/c1-3-25-15-9-10-18-16(11-15)19(17(12-22-18)20(24)26-4-2)23-14-7-5-13(21)6-8-14/h5-12H,3-4H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.836 g/mol  logS: -5.41456  SlogP: 5.2072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702558  Sterimol/B1: 3.09247  Sterimol/B2: 4.79335  Sterimol/B3: 5.32475
  Sterimol/B4: 7.63221  Sterimol/L: 18.0465 
 
 Surface and Volume Properties
  Accessible surface: 643.413  Positive charged surface: 398.877  Negative charged surface: 241.904  Volume: 344.75
  Hydrophobic surface: 532.667  Hydrophilic surface: 110.746
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.