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ASINEX-ZINC04890552

 MMsINC code: MMs00395716
Type: Neutral
Formula: C19H19ClN2O2
SMILES:   Clc1nc2c(cc1CNCc1ccc(OC)cc1)cc(OC)cc2
InChI:   InChI=1/C19H19ClN2O2/c1-23-16-5-3-13(4-6-16)11-21-12-15-9-14-10-17(24-2)7-8-18(14)22-19(15)20/h3-10,21H,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.826 g/mol  logS: -4.62813  SlogP: 4.728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635387  Sterimol/B1: 2.14779  Sterimol/B2: 3.54569  Sterimol/B3: 4.22744
  Sterimol/B4: 7.61625  Sterimol/L: 18.9143 
 
 Surface and Volume Properties
  Accessible surface: 616.628  Positive charged surface: 390.883  Negative charged surface: 220.338  Volume: 327
  Hydrophobic surface: 548.907  Hydrophilic surface: 67.721
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00395717
ASINEX-ZINC04890552