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COMGENEX-ZINC06676987

 MMsINC code: MMs01179398
Type: Neutral
Formula: C24H27NO5
SMILES:   O1C(OCC1CN(C(=O)C1CC1c1ccccc1)Cc1cc2OCOc2cc1)(C)C
InChI:   InChI=1/C24H27NO5/c1-24(2)29-14-18(30-24)13-25(12-16-8-9-21-22(10-16)28-15-27-21)23(26)20-11-19(20)17-6-4-3-5-7-17/h3-10,18-20H,11-15H2,1-2H3/t18-,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.482 g/mol  logS: -4.33564  SlogP: 3.9655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127453  Sterimol/B1: 2.4785  Sterimol/B2: 3.91371  Sterimol/B3: 5.56233
  Sterimol/B4: 9.63698  Sterimol/L: 15.9466 
 
 Surface and Volume Properties
  Accessible surface: 659.678  Positive charged surface: 450.461  Negative charged surface: 209.216  Volume: 400.125
  Hydrophobic surface: 536.98  Hydrophilic surface: 122.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.