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ASINEX-ZINC04488528

 MMsINC code: MMs00342251
Type: Neutral
Formula: C20H28N2O2
SMILES:   O1CCN(CC1)CCCNCc1c2c(ccc1OCC)cccc2
InChI:   InChI=1/C20H28N2O2/c1-2-24-20-9-8-17-6-3-4-7-18(17)19(20)16-21-10-5-11-22-12-14-23-15-13-22/h3-4,6-9,21H,2,5,10-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.456 g/mol  logS: -3.77199  SlogP: 3.3168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633447  Sterimol/B1: 2.32058  Sterimol/B2: 3.58623  Sterimol/B3: 3.87274
  Sterimol/B4: 11.0113  Sterimol/L: 16.8826 
 
 Surface and Volume Properties
  Accessible surface: 642.467  Positive charged surface: 486.701  Negative charged surface: 144.946  Volume: 346.75
  Hydrophobic surface: 586.561  Hydrophilic surface: 55.906
 
 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


MMs00342252
ASINEX-ZINC04488528