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ASINEX-ZINC03121229

MMsINC code: MMs00286324

Type: Neutral
Formula: C21H19NO2
SMILES:   O(CC(O)Cn1c2c(c3c1cccc3)cccc2)c1ccccc1
InChI:   InChI=1/C21H19NO2/c23-16(15-24-17-8-2-1-3-9-17)14-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,16,23H,14-15H2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=82.7706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.388 g/mol  logS: -5.05765  SlogP: 4.5008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555493  Sterimol/B1: 3.54732  Sterimol/B2: 4.08415  Sterimol/B3: 5.95345
  Sterimol/B4: 5.96141  Sterimol/L: 16.7745 
 
 Surface and Volume Properties
  Accessible surface: 587.933  Positive charged surface: 320.426  Negative charged surface: 255.886  Volume: 319.125
  Hydrophobic surface: 550.538  Hydrophilic surface: 37.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.