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COMGENEX-ZINC06705244

 MMsINC code: MMs01189177
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(C)c1ccccc1C(CC(=O)NCCCOC)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C23H28N2O3/c1-25-16-20(17-9-4-6-11-21(17)25)19(15-23(26)24-13-8-14-27-2)18-10-5-7-12-22(18)28-3/h4-7,9-12,16,19H,8,13-15H2,1-3H3,(H,24,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -3.69556  SlogP: 4.2208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156735  Sterimol/B1: 2.55138  Sterimol/B2: 3.08307  Sterimol/B3: 7.68687
  Sterimol/B4: 8.22443  Sterimol/L: 19.01 
 
 Surface and Volume Properties
  Accessible surface: 712.826  Positive charged surface: 542.76  Negative charged surface: 165.292  Volume: 388.875
  Hydrophobic surface: 663.177  Hydrophilic surface: 49.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.