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ASINEX-ZINC00183863

MMsINC code: MMs00087184

Type: Neutral
Formula: C19H21NO2
SMILES:   O1c2c(cccc2)C(c2c1cccc2)C(=O)NCCC(C)C
InChI:   InChI=1/C19H21NO2/c1-13(2)11-12-20-19(21)18-14-7-3-5-9-16(14)22-17-10-6-4-8-15(17)18/h3-10,13,18H,11-12H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.9666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.382 g/mol  logS: -5.34331  SlogP: 4.0865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940595  Sterimol/B1: 1.969  Sterimol/B2: 4.52992  Sterimol/B3: 5.11057
  Sterimol/B4: 7.17015  Sterimol/L: 15.6082 
 
 Surface and Volume Properties
  Accessible surface: 561.373  Positive charged surface: 353.837  Negative charged surface: 207.536  Volume: 301.75
  Hydrophobic surface: 492.009  Hydrophilic surface: 69.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.