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ASINEX-ZINC00238675

 MMsINC code: MMs00096509
Type: Neutral
Formula: C20H27N3O2
SMILES:   O(CC)c1cc(ccc1OC)CN1CCN(CC1)Cc1cccnc1
InChI:   InChI=1/C20H27N3O2/c1-3-25-20-13-17(6-7-19(20)24-2)15-22-9-11-23(12-10-22)16-18-5-4-8-21-14-18/h4-8,13-14H,3,9-12,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -2.24079  SlogP: 3.3395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093539  Sterimol/B1: 2.46738  Sterimol/B2: 2.56919  Sterimol/B3: 6.00749
  Sterimol/B4: 7.97962  Sterimol/L: 17.6562 
 
 Surface and Volume Properties
  Accessible surface: 646.056  Positive charged surface: 520.959  Negative charged surface: 125.097  Volume: 353.625
  Hydrophobic surface: 576.668  Hydrophilic surface: 69.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00096510
ASINEX-ZINC00238675