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COMGENEX-ZINC06740799

 MMsINC code: MMs01199638
Type: Neutral
Formula: C26H24N2O3
SMILES:   O1c2c(OC1)cccc2C(CC(=O)NCCc1ccccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C26H24N2O3/c29-25(27-14-13-18-7-2-1-3-8-18)15-21(20-10-6-12-24-26(20)31-17-30-24)22-16-28-23-11-5-4-9-19(22)23/h1-12,16,21,28H,13-15,17H2,(H,27,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -5.19123  SlogP: 4.77747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124193  Sterimol/B1: 4.20723  Sterimol/B2: 4.34122  Sterimol/B3: 5.08995
  Sterimol/B4: 6.96556  Sterimol/L: 19.3091 
 
 Surface and Volume Properties
  Accessible surface: 717.587  Positive charged surface: 443.403  Negative charged surface: 269.27  Volume: 401.875
  Hydrophobic surface: 600.305  Hydrophilic surface: 117.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.