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ASINEX-ZINC00271365

 MMsINC code: MMs00104621
Type: Neutral
Formula: C18H19ClN2O3
SMILES:   Clc1cc(NC(=O)c2ccc(OC)cc2)ccc1N1CCOCC1
InChI:   InChI=1/C18H19ClN2O3/c1-23-15-5-2-13(3-6-15)18(22)20-14-4-7-17(16(19)12-14)21-8-10-24-11-9-21/h2-7,12H,8-11H2,1H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.814 g/mol  logS: -4.35843  SlogP: 3.4375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029078  Sterimol/B1: 3.45777  Sterimol/B2: 3.52621  Sterimol/B3: 4.07384
  Sterimol/B4: 4.99767  Sterimol/L: 19.3914 
 
 Surface and Volume Properties
  Accessible surface: 593.787  Positive charged surface: 391.778  Negative charged surface: 202.01  Volume: 321.125
  Hydrophobic surface: 522.866  Hydrophilic surface: 70.921
 
 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: no related molecules available.