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COMGENEX-ZINC06724887

 MMsINC code: MMs01195476
Type: Neutral
Formula: C26H24N2O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NCc1ccccc1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C26H24N2O3/c1-28-16-22(20-9-5-6-10-23(20)28)21(19-11-12-24-25(13-19)31-17-30-24)14-26(29)27-15-18-7-3-2-4-8-18/h2-13,16,21H,14-15,17H2,1H3,(H,27,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -5.02377  SlogP: 5.371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15972  Sterimol/B1: 2.22605  Sterimol/B2: 4.00599  Sterimol/B3: 7.76781
  Sterimol/B4: 9.42619  Sterimol/L: 18.216 
 
 Surface and Volume Properties
  Accessible surface: 709.946  Positive charged surface: 467.007  Negative charged surface: 240.393  Volume: 406.625
  Hydrophobic surface: 614.076  Hydrophilic surface: 95.87
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.