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IBS-ZINC05268847

 MMsINC code: MMs01936020
Type: Neutral
Formula: C19H23ClN2O2
SMILES:   Clc1ncc(cc1)COc1ccc(cc1OC)CNC1CCCC1
InChI:   InChI=1/C19H23ClN2O2/c1-23-18-10-14(11-21-16-4-2-3-5-16)6-8-17(18)24-13-15-7-9-19(20)22-12-15/h6-10,12,16,21H,2-5,11,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.858 g/mol  logS: -3.73737  SlogP: 4.8876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466382  Sterimol/B1: 2.36454  Sterimol/B2: 3.45884  Sterimol/B3: 3.75258
  Sterimol/B4: 7.5496  Sterimol/L: 20.4728 
 
 Surface and Volume Properties
  Accessible surface: 652.659  Positive charged surface: 438.021  Negative charged surface: 214.637  Volume: 339.375
  Hydrophobic surface: 594.913  Hydrophilic surface: 57.746
 
 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


MMs01936021
IBS-ZINC05268847