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ASINEX-ZINC04488506

MMsINC code: MMs00342207

Type: Neutral
Formula: C20H25NO3
SMILES:   O1CCCC1CNCc1cccc(OC)c1OCc1ccccc1
InChI:   InChI=1/C20H25NO3/c1-22-19-11-5-9-17(13-21-14-18-10-6-12-23-18)20(19)24-15-16-7-3-2-4-8-16/h2-5,7-9,11,18,21H,6,10,12-15H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.8898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.424 g/mol  logS: -3.68906  SlogP: 4.0756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125436  Sterimol/B1: 2.67578  Sterimol/B2: 4.97933  Sterimol/B3: 5.50397
  Sterimol/B4: 7.27088  Sterimol/L: 15.2756 
 
 Surface and Volume Properties
  Accessible surface: 617.198  Positive charged surface: 445.92  Negative charged surface: 171.279  Volume: 336.75
  Hydrophobic surface: 582.725  Hydrophilic surface: 34.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00342208
ASINEX-ZINC04488506