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ASINEX-ZINC01107146

 MMsINC code: MMs00229047
Type: Neutral
Formula: C22H27N3O2
SMILES:   O(C)c1ccc(OC)cc1CN1CCN(CC1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H27N3O2/c1-26-19-7-8-22(27-2)17(13-19)15-24-9-11-25(12-10-24)16-18-14-23-21-6-4-3-5-20(18)21/h3-8,13-14,23H,9-12,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.477 g/mol  logS: -3.46162  SlogP: 4.0357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994283  Sterimol/B1: 2.53479  Sterimol/B2: 3.79761  Sterimol/B3: 4.72725
  Sterimol/B4: 9.21412  Sterimol/L: 16.7192 
 
 Surface and Volume Properties
  Accessible surface: 665.367  Positive charged surface: 515.15  Negative charged surface: 146.326  Volume: 370.75
  Hydrophobic surface: 599.471  Hydrophilic surface: 65.896
 
 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


MMs00229048
ASINEX-ZINC01107146