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ASINEX-ZINC05019865

 MMsINC code: MMs00437962
Type: Neutral
Formula: C22H30N2O3
SMILES:   O1CCN(CC1)CCNCc1cc(OC)c(OCc2cc(ccc2)C)cc1
InChI:   InChI=1/C22H30N2O3/c1-18-4-3-5-20(14-18)17-27-21-7-6-19(15-22(21)25-2)16-23-8-9-24-10-12-26-13-11-24/h3-7,14-15,23H,8-13,16-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.493 g/mol  logS: -3.65733  SlogP: 3.53722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462891  Sterimol/B1: 2.5124  Sterimol/B2: 3.42286  Sterimol/B3: 5.78763
  Sterimol/B4: 6.24582  Sterimol/L: 22.117 
 
 Surface and Volume Properties
  Accessible surface: 721.749  Positive charged surface: 556.321  Negative charged surface: 165.427  Volume: 384
  Hydrophobic surface: 669.548  Hydrophilic surface: 52.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00437963
ASINEX-ZINC05019865