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CHEMDIV-ZINC00578883

MMsINC code: MMs00855580

Type: Neutral
Formula: C21H21NO2
SMILES:   O(CCn1cc(c2c1cccc2)C(=O)C1CC1)c1ccccc1C
InChI:   InChI=1/C21H21NO2/c1-15-6-2-5-9-20(15)24-13-12-22-14-18(21(23)16-10-11-16)17-7-3-4-8-19(17)22/h2-9,14,16H,10-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.9607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.404 g/mol  logS: -4.18775  SlogP: 4.88782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103588  Sterimol/B1: 1.99004  Sterimol/B2: 4.77538  Sterimol/B3: 6.74032
  Sterimol/B4: 7.13434  Sterimol/L: 16.5523 
 
 Surface and Volume Properties
  Accessible surface: 614.31  Positive charged surface: 358.505  Negative charged surface: 250.423  Volume: 331.25
  Hydrophobic surface: 533.899  Hydrophilic surface: 80.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.