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ASINEX-ZINC02215731

 MMsINC code: MMs00265492
Type: Neutral
Formula: C20H23ClN2O2
SMILES:   Clc1cc(cc(OCC)c1OC)CNCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H23ClN2O2/c1-3-25-19-11-14(10-17(21)20(19)24-2)12-22-9-8-15-13-23-18-7-5-4-6-16(15)18/h4-7,10-11,13,22-23H,3,8-9,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.869 g/mol  logS: -4.40691  SlogP: 4.82727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230682  Sterimol/B1: 2.40741  Sterimol/B2: 2.8171  Sterimol/B3: 3.37583
  Sterimol/B4: 9.5425  Sterimol/L: 19.0111 
 
 Surface and Volume Properties
  Accessible surface: 663.719  Positive charged surface: 435.346  Negative charged surface: 224.174  Volume: 351
  Hydrophobic surface: 559.825  Hydrophilic surface: 103.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00265493
ASINEX-ZINC02215731