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COMGENEX-ZINC06712526

 MMsINC code: MMs01191923
Type: Neutral
Formula: C23H26N2O4
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NCCCOC)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C23H26N2O4/c1-25-14-19(17-6-3-4-7-20(17)25)18(13-23(26)24-10-5-11-27-2)16-8-9-21-22(12-16)29-15-28-21/h3-4,6-9,12,14,18H,5,10-11,13,15H2,1-2H3,(H,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.471 g/mol  logS: -3.60028  SlogP: 3.9409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12788  Sterimol/B1: 2.30574  Sterimol/B2: 3.82805  Sterimol/B3: 7.74611
  Sterimol/B4: 9.40211  Sterimol/L: 19.678 
 
 Surface and Volume Properties
  Accessible surface: 705.594  Positive charged surface: 529.282  Negative charged surface: 173.515  Volume: 388.875
  Hydrophobic surface: 602.294  Hydrophilic surface: 103.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.