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ASINEX-ZINC00379084

MMsINC code: MMs00126814

Type: Neutral
Formula: C22H23NO2
SMILES:   Oc1ccc2c(cccc2)c1C(NC(=O)CC(C)C)c1ccccc1
InChI:   InChI=1/C22H23NO2/c1-15(2)14-20(25)23-22(17-9-4-3-5-10-17)21-18-11-7-6-8-16(18)12-13-19(21)24/h3-13,15,22,24H,14H2,1-2H3,(H,23,25)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=91.0919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.431 g/mol  logS: -6.05441  SlogP: 4.8926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212965  Sterimol/B1: 2.52288  Sterimol/B2: 4.877  Sterimol/B3: 5.12447
  Sterimol/B4: 8.9333  Sterimol/L: 15.2717 
 
 Surface and Volume Properties
  Accessible surface: 598.185  Positive charged surface: 358.821  Negative charged surface: 229.312  Volume: 339.375
  Hydrophobic surface: 515.359  Hydrophilic surface: 82.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.