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ASINEX-ZINC04999709

 MMsINC code: MMs00428693
Type: Neutral
Formula: C22H23ClN2O2
SMILES:   Clc1cc(cc(OC)c1OCc1ccc(cc1)C)CNCc1cccnc1
InChI:   InChI=1/C22H23ClN2O2/c1-16-5-7-17(8-6-16)15-27-22-20(23)10-19(11-21(22)26-2)14-25-13-18-4-3-9-24-12-18/h3-12,25H,13-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.891 g/mol  logS: -4.71201  SlogP: 5.72002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576877  Sterimol/B1: 3.33593  Sterimol/B2: 4.0988  Sterimol/B3: 5.36348
  Sterimol/B4: 6.36298  Sterimol/L: 20.7413 
 
 Surface and Volume Properties
  Accessible surface: 700.268  Positive charged surface: 461.688  Negative charged surface: 238.58  Volume: 377.625
  Hydrophobic surface: 642.412  Hydrophilic surface: 57.856
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00428694
ASINEX-ZINC04999709