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ASINEX-ZINC00244824

MMsINC code: MMs00098234

Type: Neutral
Formula: C23H23NO2
SMILES:   O(CC(O)Cn1c2c(c3c1cccc3)cccc2)c1c(cccc1C)C
InChI:   InChI=1/C23H23NO2/c1-16-8-7-9-17(2)23(16)26-15-18(25)14-24-21-12-5-3-10-19(21)20-11-4-6-13-22(20)24/h3-13,18,25H,14-15H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.6112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.442 g/mol  logS: -5.37859  SlogP: 5.11764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269471  Sterimol/B1: 2.63009  Sterimol/B2: 3.50909  Sterimol/B3: 3.57848
  Sterimol/B4: 8.40769  Sterimol/L: 16.7581 
 
 Surface and Volume Properties
  Accessible surface: 617.395  Positive charged surface: 344.594  Negative charged surface: 260.635  Volume: 355.875
  Hydrophobic surface: 590.42  Hydrophilic surface: 26.975
 
 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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.