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ASINEX-ZINC04487678

 MMsINC code: MMs00341290
Type: Neutral
Formula: C18H17ClN2O2
SMILES:   Clc1cc(ccc1)C(=O)NCCc1c2cc(OC)ccc2[nH]c1
InChI:   InChI=1/C18H17ClN2O2/c1-23-15-5-6-17-16(10-15)13(11-21-17)7-8-20-18(22)12-3-2-4-14(19)9-12/h2-6,9-11,21H,7-8H2,1H3,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.799 g/mol  logS: -4.43495  SlogP: 3.80237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556446  Sterimol/B1: 2.55752  Sterimol/B2: 4.1029  Sterimol/B3: 4.78001
  Sterimol/B4: 8.36961  Sterimol/L: 17.0737 
 
 Surface and Volume Properties
  Accessible surface: 593.982  Positive charged surface: 337.228  Negative charged surface: 251.891  Volume: 308.625
  Hydrophobic surface: 492.633  Hydrophilic surface: 101.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.