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ASINEX-ZINC00253538

 MMsINC code: MMs00100193
Type: Neutral
Formula: C22H24N2O2
SMILES:   O(CC(O)Cn1c2c(nc1C)cccc2)c1ccc(cc1)C1CCC=C1
InChI:   InChI=1/C22H24N2O2/c1-16-23-21-8-4-5-9-22(21)24(16)14-19(25)15-26-20-12-10-18(11-13-20)17-6-2-3-7-17/h2,4-6,8-13,17,19,25H,3,7,14-15H2,1H3/t17-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -4.92135  SlogP: 4.48462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462839  Sterimol/B1: 2.24722  Sterimol/B2: 3.45534  Sterimol/B3: 4.81646
  Sterimol/B4: 8.20661  Sterimol/L: 19.8199 
 
 Surface and Volume Properties
  Accessible surface: 645.301  Positive charged surface: 406.268  Negative charged surface: 239.032  Volume: 355.875
  Hydrophobic surface: 551.028  Hydrophilic surface: 94.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.