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ASINEX-ZINC00652199

 MMsINC code: MMs00145742
Type: Neutral
Formula: C20H27N3O3
SMILES:   O(C)c1c(OC)cc(cc1OC)CN1CCN(CC1)Cc1ncccc1
InChI:   InChI=1/C20H27N3O3/c1-24-18-12-16(13-19(25-2)20(18)26-3)14-22-8-10-23(11-9-22)15-17-6-4-5-7-21-17/h4-7,12-13H,8-11,14-15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -2.11688  SlogP: 2.958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977945  Sterimol/B1: 2.56424  Sterimol/B2: 2.89856  Sterimol/B3: 5.048
  Sterimol/B4: 8.37739  Sterimol/L: 16.9319 
 
 Surface and Volume Properties
  Accessible surface: 656.998  Positive charged surface: 556.369  Negative charged surface: 100.63  Volume: 359.125
  Hydrophobic surface: 610.018  Hydrophilic surface: 46.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs00145743
ASINEX-ZINC00652199