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COMGENEX-ZINC06771325

 MMsINC code: MMs01204282
Type: Neutral
Formula: C24H28N2O5
SMILES:   O(Cc1ccccc1C#N)C1CC(OCc2cc(ccc2)C)(CC(O)C1O)C(=O)NC
InChI:   InChI=1/C24H28N2O5/c1-16-6-5-7-17(10-16)14-31-24(23(29)26-2)11-20(27)22(28)21(12-24)30-15-19-9-4-3-8-18(19)13-25/h3-10,20-22,27-28H,11-12,14-15H2,1-2H3,(H,26,29)/t20-,21+,22-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -4.55634  SlogP: 2.5019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144639  Sterimol/B1: 2.20879  Sterimol/B2: 5.05684  Sterimol/B3: 5.1743
  Sterimol/B4: 8.70353  Sterimol/L: 18.6641 
 
 Surface and Volume Properties
  Accessible surface: 725.777  Positive charged surface: 459.225  Negative charged surface: 266.552  Volume: 414.25
  Hydrophobic surface: 543.439  Hydrophilic surface: 182.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.