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ASINEX-ZINC00872261

 MMsINC code: MMs00202326
Type: Neutral
Formula: C24H26N2O3
SMILES:   O1c2cc(ccc2OC1)CCN(Cc1ccccc1OCC)Cc1ncccc1
InChI:   InChI=1/C24H26N2O3/c1-2-27-22-9-4-3-7-20(22)16-26(17-21-8-5-6-13-25-21)14-12-19-10-11-23-24(15-19)29-18-28-23/h3-11,13,15H,2,12,14,16-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.483 g/mol  logS: -4.08107  SlogP: 4.98667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170955  Sterimol/B1: 2.39834  Sterimol/B2: 4.57112  Sterimol/B3: 6.90191
  Sterimol/B4: 8.20606  Sterimol/L: 17.004 
 
 Surface and Volume Properties
  Accessible surface: 671.301  Positive charged surface: 465.428  Negative charged surface: 205.873  Volume: 391
  Hydrophobic surface: 583.1  Hydrophilic surface: 88.201
 
 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


MMs00202327
ASINEX-ZINC00872261