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COMGENEX-ZINC06683284

MMsINC code: MMs01181447

Type: Neutral
Formula: C22H23NO3
SMILES:   o1c2c(cc1CN(C(=O)c1cc3CCOc3cc1)CC(C)C)cccc2
InChI:   InChI=1/C22H23NO3/c1-15(2)13-23(14-19-12-16-5-3-4-6-21(16)26-19)22(24)18-7-8-20-17(11-18)9-10-25-20/h3-8,11-12,15H,9-10,13-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=143.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.43 g/mol  logS: -5.75617  SlogP: 4.93247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10335  Sterimol/B1: 2.59074  Sterimol/B2: 2.62295  Sterimol/B3: 5.17238
  Sterimol/B4: 8.99154  Sterimol/L: 16.1391 
 
 Surface and Volume Properties
  Accessible surface: 607.227  Positive charged surface: 384.265  Negative charged surface: 216.937  Volume: 344.875
  Hydrophobic surface: 523.664  Hydrophilic surface: 83.563
 
 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.